-
1
-
-
0000418513
-
The limiting behavior of water hydrating a phospholipid monolayer: A computer simulation study
-
Alper, H. E., D. Bassolino, and T. R. Stouch. 1993a. The limiting behavior of water hydrating a phospholipid monolayer: a computer simulation study. J. Chem. Phys. 99:5547-5559.
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 5547-5559
-
-
Alper, H.E.1
Bassolino, D.2
Stouch, T.R.3
-
2
-
-
36449008656
-
Computer simulations of a phospholipid monolayer/water system: The effect of long range forces on water structure and dynamics
-
Alper, H. E., D. A. Bassolino, and T. R. Stouch. 1993b. Computer simulations of a phospholipid monolayer/water system: the effect of long range forces on water structure and dynamics. J. Chem. Phys. 98: 9798-9807.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 9798-9807
-
-
Alper, H.E.1
Bassolino, D.A.2
Stouch, T.R.3
-
3
-
-
0001143770
-
Structure, interactions, and diffusion of a drug analog in biomembranes
-
Alper, H. E., and T. R. Stouch. 1995. Structure, interactions, and diffusion of a drug analog in biomembranes. J. Chem. Phys. 99:5724-5731.
-
(1995)
J. Chem. Phys.
, vol.99
, pp. 5724-5731
-
-
Alper, H.E.1
Stouch, T.R.2
-
4
-
-
0029911794
-
Molecular dynamics simulations of the anticodon hairpin of tRNA: Structuring effects of C-H⋯O hydrogen bonds and of long-range hydration forces
-
Auffinger, P., S. Louise-May, and E. Westhof. 1996. Molecular dynamics simulations of the anticodon hairpin of tRNA: structuring effects of C-H⋯O hydrogen bonds and of long-range hydration forces. J. Am. Chem. Soc. 118:1181-1189.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 1181-1189
-
-
Auffinger, P.1
Louise-May, S.2
Westhof, E.3
-
5
-
-
0027805607
-
Estimation of solvent diffusion coefficients using molecular dynamics simulations
-
Bareman, J. P., R. I. Reid, A. N. Hrymak, and T. A. Kavassalis. 1993. Estimation of solvent diffusion coefficients using molecular dynamics simulations. Mol. Simul. 11:242-250.
-
(1993)
Mol. Simul.
, vol.11
, pp. 242-250
-
-
Bareman, J.P.1
Reid, R.I.2
Hrymak, A.N.3
Kavassalis, T.A.4
-
6
-
-
33751385411
-
Solute diffusion in lipid bilayer membranes: An atomic level study by molecular dynamics simulation
-
Bassolino, D., H. E. Alper, and T. R. Stouch. 1993. Solute diffusion in lipid bilayer membranes: an atomic level study by molecular dynamics simulation. Biochemistry. 32:12624-12637.
-
(1993)
Biochemistry
, vol.32
, pp. 12624-12637
-
-
Bassolino, D.1
Alper, H.E.2
Stouch, T.R.3
-
7
-
-
0000454817
-
Mechanism of solute diffusion through lipid bilayer membranes by molecular dynamics simulation
-
Bassolino-Klimas, D., H. E. Alper, and T. R. Stouch. 1995. Mechanism of solute diffusion through lipid bilayer membranes by molecular dynamics simulation. J. Am. Chem. Soc. 117:4118-4129.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 4118-4129
-
-
Bassolino-Klimas, D.1
Alper, H.E.2
Stouch, T.R.3
-
8
-
-
33750587438
-
Molecular dynamics with coupling to an external bath
-
Berendsen, H. J. C., J. P. M. Postma, W. F. van Gunsteren, A. DiNola, and J. R. Haak. 1984. Molecular dynamics with coupling to an external bath. J. Chem. Phys. 81:3684-3690.
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 3684-3690
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
Van Gunsteren, W.F.3
DiNola, A.4
Haak, J.R.5
-
9
-
-
0003525155
-
-
John Wiley and Sons, New York
-
Brooks, C. L., M. Karplus, and B. M. Pettitt. 1988. Proteins: a theoretical perspective of dynamics, structure, and thermodynamics. John Wiley and Sons, New York.
-
(1988)
Proteins: A Theoretical Perspective of Dynamics, Structure, and Thermodynamics
-
-
Brooks, C.L.1
Karplus, M.2
Pettitt, B.M.3
-
10
-
-
0019419317
-
The headgroup conformation of phospholipids in membranes
-
Buldt, G., and R. Wohlgemuth. 1981. The headgroup conformation of phospholipids in membranes. J. Membr. Biol. 58:81-100.
-
(1981)
J. Membr. Biol.
, vol.58
, pp. 81-100
-
-
Buldt, G.1
Wohlgemuth, R.2
-
11
-
-
0028355746
-
Sequence and structure of the membrane-associated peptide of glycophorin A+
-
Challou, N., E. Goormaghtigh, V. Cabiaux, K. Conrath, and J. M. Ruysschaert. 1994. Sequence and structure of the membrane-associated peptide of glycophorin A+. Biochemistry. 33:6902-6910.
-
(1994)
Biochemistry
, vol.33
, pp. 6902-6910
-
-
Challou, N.1
Goormaghtigh, E.2
Cabiaux, V.3
Conrath, K.4
Ruysschaert, J.M.5
-
12
-
-
0029170114
-
Molecular dynamics simulations of solvated biomolecular systems: The particle mesh Ewald method leads to stable trajectories of DNA, RNA, and proteins
-
Cheatham, T. E., J. L. Miller, T. Fox, T. A. Darden, and P. Kollman. 1995. Molecular dynamics simulations of solvated biomolecular systems: the particle mesh Ewald method leads to stable trajectories of DNA, RNA, and proteins. J. Am. Chem. Soc. 117:4193-4194.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 4193-4194
-
-
Cheatham, T.E.1
Miller, J.L.2
Fox, T.3
Darden, T.A.4
Kollman, P.5
-
13
-
-
0029099308
-
Incorporation of surface tension into molecular dynamics simulation of an interface: A fluid phase lipid bilayer membrane
-
Chiu, S.-W., M. Clark, V. Balaji, S. Subramaniam, H. L. Scott, and E. Jakobsson. 1995. Incorporation of surface tension into molecular dynamics simulation of an interface: a fluid phase lipid bilayer membrane. Biophys. J. 69:1230-1245.
-
(1995)
Biophys. J.
, vol.69
, pp. 1230-1245
-
-
Chiu, S.-W.1
Clark, M.2
Balaji, V.3
Subramaniam, S.4
Scott, H.L.5
Jakobsson, E.6
-
14
-
-
0028025665
-
Solid-state NMR structural studies of peptides and proteins in membranes
-
Cross, T. A., and S. J. Opella. 1994. Solid-state NMR structural studies of peptides and proteins in membranes. Curr. Opin. Struct. Biol. 4:574-581.
-
(1994)
Curr. Opin. Struct. Biol.
, vol.4
, pp. 574-581
-
-
Cross, T.A.1
Opella, S.J.2
-
15
-
-
0026205054
-
A molecular dynamics simulation of polyalanine: An analysis of equilibrium motions and helix-coil transitions
-
Daggett, V., P. Kollman, and I. Kuntz. 1991. A molecular dynamics simulation of polyalanine: an analysis of equilibrium motions and helix-coil transitions. Biopolymers. 31:1115-1134.
-
(1991)
Biopolymers
, vol.31
, pp. 1115-1134
-
-
Daggett, V.1
Kollman, P.2
Kuntz, I.3
-
16
-
-
0026525048
-
Molecular dynamics simulations of helix denaturation
-
Daggett, V., and M. Levitt. 1992. Molecular dynamics simulations of helix denaturation. J. Mol. Biol. 225:1121-1138.
-
(1992)
J. Mol. Biol.
, vol.225
, pp. 1121-1138
-
-
Daggett, V.1
Levitt, M.2
-
17
-
-
0026800714
-
Structure and dynamics of the dilaurylphosphatidylethanolamine lipid bilayer
-
Damodaran, K. V., K. M. Merz, and B. P. Gaber. 1992. Structure and dynamics of the dilaurylphosphatidylethanolamine lipid bilayer. Biochemistry. 31:7656-7664.
-
(1992)
Biochemistry
, vol.31
, pp. 7656-7664
-
-
Damodaran, K.V.1
Merz, K.M.2
Gaber, B.P.3
-
18
-
-
0023769808
-
Structure and energetics of ligand binding to proteins: Escherichia coli dihydrofolate reductase-trimethoprim, a drug-receptor system
-
Dauber-Osguthorpe, P., V. A. Roberts, D. J. Osguthorpe, J. Wolff, M. Genest, and A. T. Hagler. 1988. Structure and energetics of ligand binding to proteins: Escherichia coli dihydrofolate reductase-trimethoprim, a drug-receptor system. Proteins Struct. Funct. Genet. 4:31-47.
-
(1988)
Proteins Struct. Funct. Genet.
, vol.4
, pp. 31-47
-
-
Dauber-Osguthorpe, P.1
Roberts, V.A.2
Osguthorpe, D.J.3
Wolff, J.4
Genest, M.5
Hagler, A.T.6
-
19
-
-
0028598299
-
Analysis of circular dichroism spectra of oriented protein-lipid complexes: Toward a general application
-
de Jongh, H. H. J., E. Goormaghtigh, and J. A. Killian. 1994. Analysis of circular dichroism spectra of oriented protein-lipid complexes: toward a general application. Biochemistry. 33:14521-14528.
-
(1994)
Biochemistry
, vol.33
, pp. 14521-14528
-
-
De Jongh, H.H.J.1
Goormaghtigh, E.2
Killian, J.A.3
-
20
-
-
0023096958
-
Lipid bilayer polypeptide interactions studied by molecular dynamics simulation
-
Edholm, O., and J. Johansson. 1987. Lipid bilayer polypeptide interactions studied by molecular dynamics simulation. Eur. Biophys. J. 14:203-209.
-
(1987)
Eur. Biophys. J.
, vol.14
, pp. 203-209
-
-
Edholm, O.1
Johansson, J.2
-
21
-
-
77956812768
-
Molecular motions and membrane organization and function
-
J. B. Finean and J. B. Michell, editors. Elsevier, New York
-
Edidin, M. 1981. Molecular motions and membrane organization and function. In Membrane Structure. J. B. Finean and J. B. Michell, editors. Elsevier, New York. 37-82.
-
(1981)
Membrane Structure
, pp. 37-82
-
-
Edidin, M.1
-
22
-
-
0001563901
-
Molecular dynamics simulation of a smectic liquid crystal with atomic detail
-
Egberts, E., and H. J. C. Berendsen. 1988. Molecular dynamics simulation of a smectic liquid crystal with atomic detail. J. Chem. Phys. 89: 3718-3732.
-
(1988)
J. Chem. Phys.
, vol.89
, pp. 3718-3732
-
-
Egberts, E.1
Berendsen, H.J.C.2
-
24
-
-
0029767694
-
On simulating lipid bilayers with an applied surface tension: Periodic boundary conditions and undulations
-
Feller, S. E., and R. W. Pastor. 1996. On simulating lipid bilayers with an applied surface tension: periodic boundary conditions and undulations. Biophys. J. 71:1350-1355.
-
(1996)
Biophys. J.
, vol.71
, pp. 1350-1355
-
-
Feller, S.E.1
Pastor, R.W.2
-
25
-
-
36449007043
-
Computer simulation of liquid/liquid interfaces. II. Surface tension-area depdenence of a bilayer and monolayer
-
Feller, S. E., Y. Zhang, and R. W. Pastor. 1995. Computer simulation of liquid/liquid interfaces. II. Surface tension-area depdenence of a bilayer and monolayer. J. Chem. Phys. 103:10267-10276.
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 10267-10276
-
-
Feller, S.E.1
Zhang, Y.2
Pastor, R.W.3
-
26
-
-
0026635481
-
Membrane dipole potentials, hydrations forces, and the ordering of water at membrane surfaces
-
Gawrisch, K., D. Ruston, J. Zimmerberg, V. A. Parsegian, P. R. Rand, and N. Fuller. 1992. Membrane dipole potentials, hydrations forces, and the ordering of water at membrane surfaces. Biophys. J. 61:1213-1223.
-
(1992)
Biophys. J.
, vol.61
, pp. 1213-1223
-
-
Gawrisch, K.1
Ruston, D.2
Zimmerberg, J.3
Parsegian, V.A.4
Rand, P.R.5
Fuller, N.6
-
27
-
-
0003225524
-
Biomembranes, molecular structure and function
-
C. R. Cantor, editor. Springer-Verlag, New York
-
Gennis, R. B. 1989. Biomembranes, molecular structure and function. In Springer Advanced Texts in Chemistry. C. R. Cantor, editor. Springer-Verlag, New York. 533.
-
(1989)
Springer Advanced Texts in Chemistry
, pp. 533
-
-
Gennis, R.B.1
-
28
-
-
0003039141
-
Polarized attenuated total reflection infrared spectroscopy as a tool to investigate the conformation and orientation of membrane components
-
R. Brasseur, editor. CRC Press, Boca Raton, FL
-
Goormaghtigh, E., and J. M. Ruysschaert. 1990. Polarized attenuated total reflection infrared spectroscopy as a tool to investigate the conformation and orientation of membrane components. In Molecular Description of Biological Membranes by Computer Aided Conformational Analysis. R. Brasseur, editor. CRC Press, Boca Raton, FL. 285-329.
-
(1990)
Molecular Description of Biological Membranes by Computer Aided Conformational Analysis
, pp. 285-329
-
-
Goormaghtigh, E.1
Ruysschaert, J.M.2
-
29
-
-
0028103947
-
A novel combined approach of NMR and molecular dynamics within a biphasic membrane mimetic: Conformation and orientation of the bradykinin antagonist Hoe 140
-
Guba, W., R. Haebner, G. Breipohl, S. Henke, J. Knolle, V. Santagada, and H. Kessler. 1994. A novel combined approach of NMR and molecular dynamics within a biphasic membrane mimetic: conformation and orientation of the bradykinin antagonist Hoe 140. J. Am. Chem. Soc. 116:7532-7540.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 7532-7540
-
-
Guba, W.1
Haebner, R.2
Breipohl, G.3
Henke, S.4
Knolle, J.5
Santagada, V.6
Kessler, H.7
-
30
-
-
6344256147
-
Consistent force field studies of intermolecular forces in hydrogen bonded crystals. II. A benchmark for the objective comparison of alternative force fields
-
Hagler, A. T., S. Lifson, and P. Dauber. 1979a. Consistent force field studies of intermolecular forces in hydrogen bonded crystals. II. A benchmark for the objective comparison of alternative force fields. J. Am. Chem. Soc. 101:5122-5130.
-
(1979)
J. Am. Chem. Soc.
, vol.101
, pp. 5122-5130
-
-
Hagler, A.T.1
Lifson, S.2
Dauber, P.3
-
31
-
-
0000003155
-
Urey-Bradley force field, valence force field, and ab initio study of intramolecular forces in tri-tertbutyl-methane and isobutane
-
Hagler, A. T., P. S. Stern, and S. Lifson, Ariel, S. 1979. Urey-Bradley force field, valence force field, and ab initio study of intramolecular forces in tri-tertbutyl-methane and isobutane. J. Am. Chem. Soc. 101: 813-819.
-
(1979)
J. Am. Chem. Soc.
, vol.101
, pp. 813-819
-
-
Hagler, A.T.1
Stern, P.S.2
Lifson, S.3
Ariel, S.4
-
32
-
-
0001008704
-
Molecular dynamics simulation of a bilayer of 200 lipids in the gel and in the liquid-crystal phases
-
Heller, H., M. Schaefer, and K. Schulten. 1993. Molecular dynamics simulation of a bilayer of 200 lipids in the gel and in the liquid-crystal phases. J. Phys. Chem. 97:8343-8360.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 8343-8360
-
-
Heller, H.1
Schaefer, M.2
Schulten, K.3
-
33
-
-
0028882402
-
Tryptophan dynamics and structural refinement in a lipid bilayer environment: Solid state NMR of the gramicidin channel
-
Hu, W., N. D. Lazo, and T. A. Cross. 1995. Tryptophan dynamics and structural refinement in a lipid bilayer environment: solid state NMR of the gramicidin channel. Biochemistry. 34:14138-14146.
-
(1995)
Biochemistry
, vol.34
, pp. 14138-14146
-
-
Hu, W.1
Lazo, N.D.2
Cross, T.A.3
-
34
-
-
0028341886
-
Molecular dynamics simulations of phospholipid bilayers
-
Huang, P., J. J. Perez, and G. H. Loew. 1994. Molecular dynamics simulations of phospholipid bilayers. J. Biol. Struct. Dyn. 11:927-956.
-
(1994)
J. Biol. Struct. Dyn.
, vol.11
, pp. 927-956
-
-
Huang, P.1
Perez, J.J.2
Loew, G.H.3
-
35
-
-
0021376048
-
Behavior of hexane dissolved in DMPC bilayers: An NMR and calorimetric study
-
Jacobs, R. E., and S. H. White. 1984. Behavior of hexane dissolved in DMPC bilayers: an NMR and calorimetric study. J. Am. Chem. Soc. 106:915-920.
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 915-920
-
-
Jacobs, R.E.1
White, S.H.2
-
36
-
-
0021004872
-
Lateral diffusion in membranes
-
Jacobson, K. 1983. Lateral diffusion in membranes. Cell Motil. 3:367-373.
-
(1983)
Cell Motil.
, vol.3
, pp. 367-373
-
-
Jacobson, K.1
-
37
-
-
0026473040
-
Gramicidin and gramicidin-lipid interactions
-
Killian, J. A. 1992. Gramicidin and gramicidin-lipid interactions. Biochim. Biophys. Acta. 1113:391-425.
-
(1992)
Biochim. Biophys. Acta.
, vol.1113
, pp. 391-425
-
-
Killian, J.A.1
-
38
-
-
0025159302
-
Induction of non-bilayer lipid structures by functional signal peptides
-
Killian, J. A., A. M. P. D. Jong, J. Bijvelt, A. J. Verkleij, and B. d. Kruijff. 1990. Induction of non-bilayer lipid structures by functional signal peptides. EMBO J. 9:815-819.
-
(1990)
EMBO J.
, vol.9
, pp. 815-819
-
-
Killian, J.A.1
Jong, A.M.P.D.2
Bijvelt, J.3
Verkleij, A.J.4
Kruijff, B.D.5
-
39
-
-
0027484470
-
On achieving better than 1-Angstrom accuracy in a simulation of a large protein: Streptomyces griseus protease A
-
Kitson, D. H., F. Avbelj, J. Moult, D. T. Nguyen, J. E. Mertz, D. Hadzi, and A. T. Hagler. 1993. On achieving better than 1-Angstrom accuracy in a simulation of a large protein: Streptomyces griseus protease A. Proc. Natl. Acad. Sci. USA. 90:8920-8924.
-
(1993)
Proc. Natl. Acad. Sci. USA
, vol.90
, pp. 8920-8924
-
-
Kitson, D.H.1
Avbelj, F.2
Moult, J.3
Nguyen, D.T.4
Mertz, J.E.5
Hadzi, D.6
Hagler, A.T.7
-
40
-
-
0028904088
-
The effect of environment on the stability of an integral membrane helix: Molecular dynamics simulations of surfactant protein C in chloroform, methanol and water
-
Kovacs, H., A. E. Mark, J. Johansson, and W. F. v. Gunsteren. 1995. The effect of environment on the stability of an integral membrane helix: molecular dynamics simulations of surfactant protein C in chloroform, methanol and water. J. Mol. Biol. 247:808-822.
-
(1995)
J. Mol. Biol.
, vol.247
, pp. 808-822
-
-
Kovacs, H.1
Mark, A.E.2
Johansson, J.3
Gunsteren, W.F.V.4
-
41
-
-
0343648671
-
Effects of switching functions on the behavior of liquid water in molecular dynamics simulations
-
Lau, K., H. Alper, T. Thacher, and T. Stouch. 1994. Effects of switching functions on the behavior of liquid water in molecular dynamics simulations. J. Phys. Chem. 94:8587-8791.
-
(1994)
J. Phys. Chem.
, vol.94
, pp. 8587-8791
-
-
Lau, K.1
Alper, H.2
Thacher, T.3
Stouch, T.4
-
42
-
-
0028458257
-
A measure of helical propensity for amino acids in membrane environments
-
Li, S., and C. Deber. 1994. A measure of helical propensity for amino acids in membrane environments. Struct. Biol. 1:368-373.
-
(1994)
Struct. Biol.
, vol.1
, pp. 368-373
-
-
Li, S.1
Deber, C.2
-
43
-
-
0024795316
-
The effects of truncating long-range forces on protein dynamics
-
Loncharich, R. J., and B. R. Brooks. 1989. The effects of truncating long-range forces on protein dynamics. Proteins Struct. Funct. Genet. 6:32-45.
-
(1989)
Proteins Struct. Funct. Genet.
, vol.6
, pp. 32-45
-
-
Loncharich, R.J.1
Brooks, B.R.2
-
44
-
-
0000386579
-
Molecular dynamics simulation of a membrane/water interface: The ordering of water and its relation to the hydration force
-
Marrink, S. J., M. Berkowitz, and H. J. C. Berendsen. 1993. Molecular dynamics simulation of a membrane/water interface: the ordering of water and its relation to the hydration force. Langmuir. 9:3122-3131.
-
(1993)
Langmuir.
, vol.9
, pp. 3122-3131
-
-
Marrink, S.J.1
Berkowitz, M.2
Berendsen, H.J.C.3
-
46
-
-
0027219183
-
Experimental molecular dynamics of an alanine-based helical peptide determined by spin label electron spin resonance
-
Miick, S. M., K. M. Casteel, and G. L. Millhauser. 1993. Experimental molecular dynamics of an alanine-based helical peptide determined by spin label electron spin resonance. Biochemistry. 32:8014-8021.
-
(1993)
Biochemistry
, vol.32
, pp. 8014-8021
-
-
Miick, S.M.1
Casteel, K.M.2
Millhauser, G.L.3
-
47
-
-
0027390459
-
Insertion of peptide chains into lipid membranes: An off-lattice Monte Carlo dynamics model
-
Milik, M., and J. Skolnick. 1993. Insertion of peptide chains into lipid membranes: an off-lattice Monte Carlo dynamics model. Proteins Struct. Funct. Genet. 15:10-25.
-
(1993)
Proteins Struct. Funct. Genet.
, vol.15
, pp. 10-25
-
-
Milik, M.1
Skolnick, J.2
-
48
-
-
0000987512
-
Computational evidence for anomalous diffusion of small molecules in amorphous polymers
-
Muller-Plathe, F., S. C. Rogers, and W. F. van Gunsteren. 1992. Computational evidence for anomalous diffusion of small molecules in amorphous polymers. Chem. Phys. Lett. 199:237-243.
-
(1992)
Chem. Phys. Lett.
, vol.199
, pp. 237-243
-
-
Muller-Plathe, F.1
Rogers, S.C.2
Van Gunsteren, W.F.3
-
49
-
-
0027251833
-
Area/lipid of bilayers from NMR
-
Nagle, J. F. 1993. Area/lipid of bilayers from NMR. Biophys. J. 64: 1476-1481.
-
(1993)
Biophys. J.
, vol.64
, pp. 1476-1481
-
-
Nagle, J.F.1
-
50
-
-
0030033065
-
X-ray structure determination of fully hydrated L-α phase dipalmitoylphosphatidylcholine bilayers
-
Nagle, J. F., R. Zhang, S. Tristram-Nagle, W. Sun, H. I. Petrache, and R. M. Suter. 1996. X-ray structure determination of fully hydrated L-α phase dipalmitoylphosphatidylcholine bilayers. Biophys. J. 70: 1419-1431.
-
(1996)
Biophys. J.
, vol.70
, pp. 1419-1431
-
-
Nagle, J.F.1
Zhang, R.2
Tristram-Nagle, S.3
Sun, W.4
Petrache, H.I.5
Suter, R.M.6
-
51
-
-
0027539417
-
Molecular dynamics simulation of diffusion of small penetrants in polymers
-
Pant, P. V. K., and R. H. Boyd. 1993. Molecular dynamics simulation of diffusion of small penetrants in polymers. Macromolecules. 26: 679-686.
-
(1993)
Macromolecules
, vol.26
, pp. 679-686
-
-
Pant, P.V.K.1
Boyd, R.H.2
-
53
-
-
0025318327
-
Motions of an α-helical polypeptide: Comparison of molecular and harmonic dynamics
-
Perahia, D., R. M. Levy, and M. Karplus. 1990. Motions of an α-helical polypeptide: comparison of molecular and harmonic dynamics. Biopolymers. 29:645-677.
-
(1990)
Biopolymers
, vol.29
, pp. 645-677
-
-
Perahia, D.1
Levy, R.M.2
Karplus, M.3
-
54
-
-
0027311942
-
Computer simulation of lipid diffusion in a two-component bilayer. The effect of adsorbing macromolecules
-
Pink, D. A., K. S. Ramadurai, and J. R. Powell. 1993. Computer simulation of lipid diffusion in a two-component bilayer. The effect of adsorbing macromolecules. Biochim. Biophys. Acta. 1148:197-208.
-
(1993)
Biochim. Biophys. Acta.
, vol.1148
, pp. 197-208
-
-
Pink, D.A.1
Ramadurai, K.S.2
Powell, J.R.3
-
55
-
-
0025811384
-
Collective vibrations of an α-helix: A molecular dynamics study
-
Pleiss, J., and F. Jahnig. 1991. Collective vibrations of an α-helix: a molecular dynamics study. Biophys. J. 59:795-804.
-
(1991)
Biophys. J.
, vol.59
, pp. 795-804
-
-
Pleiss, J.1
Jahnig, F.2
-
56
-
-
0026582994
-
Conformational transition of an α-helix studied by molecular dynamics
-
Pleiss, J., and F. Jahnig. 1992. Conformational transition of an α-helix studied by molecular dynamics. Eur. Biophys. J. 21:63-70.
-
(1992)
Eur. Biophys. J.
, vol.21
, pp. 63-70
-
-
Pleiss, J.1
Jahnig, F.2
-
57
-
-
0026630705
-
A molecular dynamics study of the structure and dynamics of water between DLPE bilayers
-
Raghaven, K., M. R. Reddy, and M. L. Berkowitz. 1992. A molecular dynamics study of the structure and dynamics of water between DLPE bilayers. Langmuir. 8:233-240.
-
(1992)
Langmuir.
, vol.8
, pp. 233-240
-
-
Raghaven, K.1
Reddy, M.R.2
Berkowitz, M.L.3
-
58
-
-
0027065111
-
Taming cut-off induced artifacts in molecular dynamics studies of solvated polypeptides: The reaction field method
-
Schreiber, H., and O. Steinhauser. 1992. Taming cut-off induced artifacts in molecular dynamics studies of solvated polypeptides: the reaction field method. J. Mol. Biol. 228:909-923.
-
(1992)
J. Mol. Biol.
, vol.228
, pp. 909-923
-
-
Schreiber, H.1
Steinhauser, O.2
-
59
-
-
0023044258
-
Monte Carlo calculations of order parameter profiles in models of lipid-protein interaction in bilayers
-
Scott, H. L. 1986. Monte Carlo calculations of order parameter profiles in models of lipid-protein interaction in bilayers. Biochemistry. 25: 6122-6126.
-
(1986)
Biochemistry
, vol.25
, pp. 6122-6126
-
-
Scott, H.L.1
-
60
-
-
0017372433
-
Orientation and flexibility of the choline head group in phosphatidylcholine bilayers
-
Seelig, J., H. Gally, and R. Wohlgemuth. 1977. Orientation and flexibility of the choline head group in phosphatidylcholine bilayers. Biochim. Biophys. Acta. 467:109-119.
-
(1977)
Biochim. Biophys. Acta.
, vol.467
, pp. 109-119
-
-
Seelig, J.1
Gally, H.2
Wohlgemuth, R.3
-
61
-
-
0027525276
-
Electrostatic and nonpolar peptide-membrane interactions. Lipid binding and functional properties of somatostatin analogues of charge Z = +1 to Z = +3
-
Seelig, J., S. Nebel, P. Ganz, and C. Bruns. 1993. Electrostatic and nonpolar peptide-membrane interactions. Lipid binding and functional properties of somatostatin analogues of charge Z = +1 to Z = +3. Biochemistry. 32:9714 -9721.
-
(1993)
Biochemistry
, vol.32
, pp. 9714-9721
-
-
Seelig, J.1
Nebel, S.2
Ganz, P.3
Bruns, C.4
-
62
-
-
0016283654
-
The dynamic structure of fatty acyl chains in a phospholipid bilayer measured by deuterium magnetic resonance
-
Seelig, A., and J. Seelig. 1974. The dynamic structure of fatty acyl chains in a phospholipid bilayer measured by deuterium magnetic resonance. Biochemistry. 13:4839-4845.
-
(1974)
Biochemistry
, vol.13
, pp. 4839-4845
-
-
Seelig, A.1
Seelig, J.2
-
63
-
-
0017617172
-
Effect of a single cis double bond on the structure of a phospholipid bilayer
-
Seelig, A., and J. Seelig. 1977. Effect of a single cis double bond on the structure of a phospholipid bilayer. Biochemistry. 16:45-50.
-
(1977)
Biochemistry
, vol.16
, pp. 45-50
-
-
Seelig, A.1
Seelig, J.2
-
64
-
-
0001069207
-
Molecular dynamics simulation of the dipalmitoylphosphatidylcholine (DPPC) lipid bilayer in the fluid phase using the Nose-Parrinello-Rahman NPT ensemble
-
Shinoda, W., T. Fukada, S. Okazaki, and I. Okada. 1995. Molecular dynamics simulation of the dipalmitoylphosphatidylcholine (DPPC) lipid bilayer in the fluid phase using the Nose-Parrinello-Rahman NPT ensemble. Chem. Phys. Lett. 232:308-322.
-
(1995)
Chem. Phys. Lett.
, vol.232
, pp. 308-322
-
-
Shinoda, W.1
Fukada, T.2
Okazaki, S.3
Okada, I.4
-
65
-
-
26744435700
-
Peptides in ionic solutions: A comparison of the Ewald and switching function techniques
-
Smith, P. E., and B. M. Pettitt. 1991. Peptides in ionic solutions: a comparison of the Ewald and switching function techniques. J. Chem. Phys. 95(11):8430-8441.
-
(1991)
J. Chem. Phys.
, vol.95
, Issue.11
, pp. 8430-8441
-
-
Smith, P.E.1
Pettitt, B.M.2
-
66
-
-
0027135626
-
Free energy profile of a 3(10) to α-helical transition of an oligopeptide in various solvents
-
Smythe, M. L., S. E. Huston, and G. R. Marshall. 1993. Free energy profile of a 3(10) to α-helical transition of an oligopeptide in various solvents. J. Am. Chem. Soc. 115:11594-11595.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 11594-11595
-
-
Smythe, M.L.1
Huston, S.E.2
Marshall, G.R.3
-
67
-
-
0026071516
-
Monte Carlo simulation studies of lipid order parameter profiles near integral membrane proteins
-
Sperotto, M. M., and O. G. Mouritsen. 1991. Monte Carlo simulation studies of lipid order parameter profiles near integral membrane proteins. Biophys. J. 59:261-270.
-
(1991)
Biophys. J.
, vol.59
, pp. 261-270
-
-
Sperotto, M.M.1
Mouritsen, O.G.2
-
68
-
-
0027866243
-
Lipid membrane structure and dynamics studied by all-atom molecular dynamics simulations of hydrated phospholipid bilayers
-
Stouch, T. R. 1993. Lipid membrane structure and dynamics studied by all-atom molecular dynamics simulations of hydrated phospholipid bilayers. Mol. Simul. 10:317-345.
-
(1993)
Mol. Simul.
, vol.10
, pp. 317-345
-
-
Stouch, T.R.1
-
70
-
-
0013630615
-
Movement of small molecules in lipid bilyers: Molecular dynamics simulation studies
-
K. Merz and B. Roux, editors. Birkhäuser, Boston
-
Stouch, T. R., and D. Bassolino. 1996. Movement of small molecules in lipid bilyers: molecular dynamics simulation studies. In Biological Membranes. K. Merz and B. Roux, editors. Birkhäuser, Boston.
-
(1996)
Biological Membranes
-
-
Stouch, T.R.1
Bassolino, D.2
-
71
-
-
84986469613
-
Simulations of lipid crystals: Characterization of the potential energy functions and parameters for lecithin molecules
-
Stouch, T. R., K. B. Ward, A. Altieri, and A. T. Hagler. 1991. Simulations of lipid crystals: characterization of the potential energy functions and parameters for lecithin molecules. J. Computat. Chem. 12:1033-1046.
-
(1991)
J. Computat. Chem.
, vol.12
, pp. 1033-1046
-
-
Stouch, T.R.1
Ward, K.B.2
Altieri, A.3
Hagler, A.T.4
-
72
-
-
0000112789
-
Molecular dynamics simulations of a fully hydrated dipalmitoylphosphatidylcholine bilayer with different macroscopic boundary conditions and parameters
-
Tieleman, D. P., and H. J. C. Berendsen. 1996. Molecular dynamics simulations of a fully hydrated dipalmitoylphosphatidylcholine bilayer with different macroscopic boundary conditions and parameters. J. Chem. Phys. 105(11):4871-4880.
-
(1996)
J. Chem. Phys.
, vol.105
, Issue.11
, pp. 4871-4880
-
-
Tieleman, D.P.1
Berendsen, H.J.C.2
-
73
-
-
0030031374
-
Molecular dynamics investigation of the structure of a fully hydrated gel phase DPPC bilayer
-
Tu, K., D. J. Tobia, J. K. Blaise, and M. L. Klein 1996. Molecular dynamics investigation of the structure of a fully hydrated gel phase DPPC bilayer. Biophys. J. 70:595-608.
-
(1996)
Biophys. J.
, vol.70
, pp. 595-608
-
-
Tu, K.1
Tobia, D.J.2
Blaise, J.K.3
Klein, M.L.4
-
74
-
-
0027642798
-
Molecular dynamics simulation of the stability of a 22-residue α-helix in water and 30% trifluoroethanol
-
Van Buuren, A. R., and H. J. C. Berendsen. 1993. Molecular dynamics simulation of the stability of a 22-residue α-helix in water and 30% trifluoroethanol. Biopolymers. 33:1159-1166.
-
(1993)
Biopolymers
, vol.33
, pp. 1159-1166
-
-
Van Buuren, A.R.1
Berendsen, H.J.C.2
-
75
-
-
0026300330
-
Microscopic versus macroscopic diffusion in one-component fluid phase lipid bilayer membranes
-
Vaz, W. L. C., and P. F. Almeida. 1991. Microscopic versus macroscopic diffusion in one-component fluid phase lipid bilayer membranes. Biophys. J. 60:1553-1554.
-
(1991)
Biophys. J.
, vol.60
, pp. 1553-1554
-
-
Vaz, W.L.C.1
Almeida, P.F.2
-
76
-
-
0027515072
-
MD simulations of a lipid bilayer and of hexadecane: An investigation of membrane fluidity
-
Venable, R. M., Y. Zhang, B. J. Hardy, and R. W. Pastor. 1993. MD simulations of a lipid bilayer and of hexadecane: an investigation of membrane fluidity. Science. 262:223-226.
-
(1993)
Science
, vol.262
, pp. 223-226
-
-
Venable, R.M.1
Zhang, Y.2
Hardy, B.J.3
Pastor, R.W.4
-
77
-
-
0024039888
-
Structural fluctuations of a helical polypeptide traversing a lipid bilayer
-
Vogel, H., L. Nilsson, R. Rigler, K.-P. Voges, and G. Jung. 1988. Structural fluctuations of a helical polypeptide traversing a lipid bilayer. Proc. Natl. Acad. Sci. USA. 85:5067-5071.
-
(1988)
Proc. Natl. Acad. Sci. USA
, vol.85
, pp. 5067-5071
-
-
Vogel, H.1
Nilsson, L.2
Rigler, R.3
Voges, K.-P.4
Jung, G.5
-
78
-
-
0028285033
-
Structure and dynamics of the acyl chain of a transmembrane polypeptide
-
Vogt, T. C. B., J. A. Killian, and B. de Kruijff. 1994. Structure and dynamics of the acyl chain of a transmembrane polypeptide. Biochemistry. 33:2063-2070.
-
(1994)
Biochemistry
, vol.33
, pp. 2063-2070
-
-
Vogt, T.C.B.1
Killian, J.A.2
De Kruijff, B.3
-
79
-
-
0026048378
-
Structure of a fluid dioleoylphosphatidylcholine bilayer determined by joint refinement of x-ray and neutron diffraction data. I. Scaling of neutron data and the distributions of double bonds and water
-
Wiener, M. C., G. I. King, and S. H. White. 1991. Structure of a fluid dioleoylphosphatidylcholine bilayer determined by joint refinement of x-ray and neutron diffraction data. I. Scaling of neutron data and the distributions of double bonds and water. Biophys. J. 60:568-576.
-
(1991)
Biophys. J.
, vol.60
, pp. 568-576
-
-
Wiener, M.C.1
King, G.I.2
White, S.H.3
-
80
-
-
0025819980
-
Transbilayer distribution of bromine in fluid bilayers containing a specifically brominated analogue of dioleoylphosphatidylcholine
-
Wiener, M. C., and S. H. White. 1991. Transbilayer distribution of bromine in fluid bilayers containing a specifically brominated analogue of dioleoylphosphatidylcholine. Biochemistry. 30:6997-7008.
-
(1991)
Biochemistry
, vol.30
, pp. 6997-7008
-
-
Wiener, M.C.1
White, S.H.2
-
81
-
-
0026729232
-
Structure of a fluid dioleoylphosphatidylcholine bilayer determined by joint refinement of x-ray and neutron diffraction data. III. Complete structure
-
Wiener, M. C., and S. H. White. 1992. Structure of a fluid dioleoylphosphatidylcholine bilayer determined by joint refinement of x-ray and neutron diffraction data. III. Complete structure. Biophys. J. 61: 434-447.
-
(1992)
Biophys. J.
, vol.61
, pp. 434-447
-
-
Wiener, M.C.1
White, S.H.2
-
82
-
-
0026737314
-
Structure of porin refined at 1.8 angstroms resolution
-
Weiss, M. S., and G. E. Schulz. 1992. Structure of porin refined at 1.8 angstroms resolution. J Mol. Biol. 227:493.
-
(1992)
J Mol. Biol.
, vol.227
, pp. 493
-
-
Weiss, M.S.1
Schulz, G.E.2
-
83
-
-
0028013531
-
Peptides in lipid bilayers: Structural and thermodynamic basis for partitioning and folding
-
White, S., and W. Wimley. 1994. Peptides in lipid bilayers: structural and thermodynamic basis for partitioning and folding. Curr. Opin. Struct. Biol. 4:79-86.
-
(1994)
Curr. Opin. Struct. Biol.
, vol.4
, pp. 79-86
-
-
White, S.1
Wimley, W.2
-
84
-
-
0028677654
-
Molecular dynamics of a water-lipid interface
-
Wilson, M. A., and A. Pohorille. 1994. Molecular dynamics of a water-lipid interface. J. Am. Chem. Soc. 116:1490-1501.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 1490-1501
-
-
Wilson, M.A.1
Pohorille, A.2
-
85
-
-
0030038849
-
Structure, energetics, and dynamics of lipid-protein interactions: A molecular dynamics study of the gramicidin A channel in a DMPC bilayer
-
Woolf, T. B., and B. Roux. 1996. Structure, energetics, and dynamics of lipid-protein interactions: a molecular dynamics study of the gramicidin A channel in a DMPC bilayer. Protein Struct. Funct. Genet. 24:92-114.
-
(1996)
Protein Struct. Funct. Genet.
, vol.24
, pp. 92-114
-
-
Woolf, T.B.1
Roux, B.2
-
86
-
-
0024381371
-
Monte Carlo studies of lipid chains and gramicidin A in a model membrane
-
Xing, J., and H. L. Scott. 1989. Monte Carlo studies of lipid chains and gramicidin A in a model membrane. Biochem. Biophys. Res. Commun. 165:1-6.
-
(1989)
Biochem. Biophys. Res. Commun.
, vol.165
, pp. 1-6
-
-
Xing, J.1
Scott, H.L.2
-
87
-
-
0024110444
-
Structure of the reaction center from Rhodobacter sphaeroides R-26 and 2.4.1: Protein-cofactor (bacteriochlorophyll, bacteriopheophytin, and carotenoid) interactions
-
Yeates, T. O., H. Komiya, A. Chirino, D. C. Ress, J. P. Allen, and G. Feher. 1988. Structure of the reaction center from Rhodobacter sphaeroides R-26 and 2.4.1: protein-cofactor (bacteriochlorophyll, bacteriopheophytin, and carotenoid) interactions. Proc. Natl. Acad. Sci. USA. 85:7993.
-
(1988)
Proc. Natl. Acad. Sci. USA
, vol.85
, pp. 7993
-
-
Yeates, T.O.1
Komiya, H.2
Chirino, A.3
Ress, D.C.4
Allen, J.P.5
Feher, G.6
-
88
-
-
0000650951
-
A comparison of united atom and an explicit atom model in the simulation of polymethylene
-
Yoon, D. Y., G. D. Smith, and T. Matsuda. 1993. A comparison of united atom and an explicit atom model in the simulation of polymethylene. J. Chem. Phys. 98:10037-10043.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 10037-10043
-
-
Yoon, D.Y.1
Smith, G.D.2
Matsuda, T.3
-
89
-
-
0028912698
-
Peptide models of helical hydrophobic transmembrane segments of membrane proteins. 1. Studies of the conformation, intrabilayer orientation, and amide hydrogen exchangeability of Ac-K2-(LA)12-K2-amide
-
Zhang, Y.-P., R. N. A. H. Lewis, G. D. Henry, B. D. Sykes, R. S. Hodges, and R. N. McElhaney. 1995a. Peptide models of helical hydrophobic transmembrane segments of membrane proteins. 1. Studies of the conformation, intrabilayer orientation, and amide hydrogen exchangeability of Ac-K2-(LA)12-K2-amide. Biochemistry. 34:2348-2361.
-
(1995)
Biochemistry
, vol.34
, pp. 2348-2361
-
-
Zhang, Y.-P.1
Lewis, R.N.A.H.2
Henry, G.D.3
Sykes, B.D.4
Hodges, R.S.5
McElhaney, R.N.6
-
90
-
-
0028950310
-
Peptide models of helical hydrophobic transmembrane segments of membrane proteins. 2. Differential scanning calorimetric and FTIR spectroscopic studies of the interaction of Ac-K2-(LA)12-K2-amide with phosphatidylcholine bilayers
-
Zhang, Y.-P., R. N. A. H. Lewis, R. S. Hodges, and R. N. McElhaney. 1995b. Peptide models of helical hydrophobic transmembrane segments of membrane proteins. 2. Differential scanning calorimetric and FTIR spectroscopic studies of the interaction of Ac-K2-(LA)12-K2-amide with phosphatidylcholine bilayers. Biochemistry. 34:2362-2371.
-
(1995)
Biochemistry
, vol.34
, pp. 2362-2371
-
-
Zhang, Y.-P.1
Lewis, R.N.A.H.2
Hodges, R.S.3
McElhaney, R.N.4
|