-
1
-
-
49449114817
-
Large-scale molecular dynamics simulations of self-assembling systems
-
Klein, M. L.; Shinoda, W. Large-scale molecular dynamics simulations of self-assembling systems Science 2008, 321, 798-800
-
(2008)
Science
, vol.321
, pp. 798-800
-
-
Klein, M.L.1
Shinoda, W.2
-
2
-
-
0036194575
-
Molecular modeling and dynamics of the sodium channel inactivation gate
-
Sirota, F. L.; Pascutti, P. G.; Anteneodo, C. Molecular modeling and dynamics of the sodium channel inactivation gate Biophys. J. 2002, 82, 1207-1215
-
(2002)
Biophys. J
, vol.82
, pp. 1207-1215
-
-
Sirota, F.L.1
Pascutti, P.G.2
Anteneodo, C.3
-
3
-
-
0000112789
-
Molecular dynamics simulations of a fully hydrated dipalmitoylphosphatidylcholine bilayer with different macroscopic boundary conditions and parameters
-
Tieleman, D. P.; Berendsen, H. J. C. Molecular dynamics simulations of a fully hydrated dipalmitoylphosphatidylcholine bilayer with different macroscopic boundary conditions and parameters J. Chem. Phys. 1996, 105, 4871-4880
-
(1996)
J. Chem. Phys
, vol.105
, pp. 4871-4880
-
-
Tieleman, D.P.1
Berendsen, H.J.C.2
-
4
-
-
0028867364
-
Constant pressure and temperature molecular dynamics simulation of a fully hydrated liquid crystal phase dipalmitoylphosphatidylcholine bilayer
-
Tu, K.; Tobias, D. J.; Klein, M. L. Constant pressure and temperature molecular dynamics simulation of a fully hydrated liquid crystal phase dipalmitoylphosphatidylcholine bilayer Biophys. J. 1995, 69, 2558-2562
-
(1995)
Biophys. J
, vol.69
, pp. 2558-2562
-
-
Tu, K.1
Tobias, D.J.2
Klein, M.L.3
-
5
-
-
0030844208
-
Molecular dynamics simulation of unsaturated lipid bilayers at low hydration: Parameterization and comparison with diffraction studies
-
Feller, S. E.; Yin, D.; Pastor, R. W.; MacKerell, A. D. Molecular dynamics simulation of unsaturated lipid bilayers at low hydration: parameterization and comparison with diffraction studies Biophys. J. 1997, 73, 2269-2279
-
(1997)
Biophys. J
, vol.73
, pp. 2269-2279
-
-
Feller, S.E.1
Yin, D.2
Pastor, R.W.3
MacKerell, A.D.4
-
6
-
-
0036286655
-
Computer simulation studies of model biological membranes
-
Saiz, L.; Klein, M. L. Computer simulation studies of model biological membranes Acc. Chem. Res. 2002, 35, 482-489
-
(2002)
Acc. Chem. Res
, vol.35
, pp. 482-489
-
-
Saiz, L.1
Klein, M.L.2
-
7
-
-
0021945413
-
A model for the lateral diffusion of "stiff" chains in a lipid bilayer
-
Nadler, W.; Tavan, P.; Schulten, K. A model for the lateral diffusion of "stiff" chains in a lipid bilayer Eur. Biophys. J. 1985, 12, 25-31
-
(1985)
Eur. Biophys. J
, vol.12
, pp. 25-31
-
-
Nadler, W.1
Tavan, P.2
Schulten, K.3
-
8
-
-
0001008704
-
Molecular dynamics simulation of a bilayer of 200 lipids in the gel and in the liquid crystal phase
-
Heller, H.; Schaefer, M.; Schulten, K. Molecular dynamics simulation of a bilayer of 200 lipids in the gel and in the liquid crystal phase J. Phys. Chem. 1993, 97, 8343-8360
-
(1993)
J. Phys. Chem
, vol.97
, pp. 8343-8360
-
-
Heller, H.1
Schaefer, M.2
Schulten, K.3
-
9
-
-
22544450619
-
Molecular Dynamics Study of a Membrane-Water Interface
-
Zhou, F.; Schulten, K. Molecular Dynamics Study of a Membrane-Water Interface J. Phys. Chem. 1995, 99, 2194-2207
-
(1995)
J. Phys. Chem
, vol.99
, pp. 2194-2207
-
-
Zhou, F.1
Schulten, K.2
-
10
-
-
49549083949
-
Membrane proteins: Molecular dynamics simulations
-
Lindahl, E.; Sansom, M. S. P. Membrane proteins: molecular dynamics simulations Curr. Opin. Struct. Biol. 2008, 18, 425-431
-
(2008)
Curr. Opin. Struct. Biol
, vol.18
, pp. 425-431
-
-
Lindahl, E.1
Sansom, M.S.P.2
-
11
-
-
0037325582
-
Nonspecific interaction forces at water-membrane interface by forced molecular dynamics simulations
-
Lorenzo, A. C.; Pascutti, P. G.; Bisch, P. M. Nonspecific interaction forces at water-membrane interface by forced molecular dynamics simulations J. Comput. Chem. 2003, 24, 328-39
-
(2003)
J. Comput. Chem
, vol.24
, pp. 328-339
-
-
Lorenzo, A.C.1
Pascutti, P.G.2
Bisch, P.M.3
-
12
-
-
84859467021
-
Membrane proteins, magic-angle spinning, and in-cell NMR
-
Pielak, G. J.; Tian, F. Membrane proteins, magic-angle spinning, and in-cell NMR Proc. Nat. Acad. Sci. U.S.A. 2012, 109, 4715-4716
-
(2012)
Proc. Nat. Acad. Sci. U.S.A
, vol.109
, pp. 4715-4716
-
-
Pielak, G.J.1
Tian, F.2
-
13
-
-
77953297286
-
Membrane-mediated effect on ion channels induced by the anesthetic drug ketamine
-
Jerabek, H.; Pabst, G.; Rappolt, M.; Stockner, T. Membrane-mediated effect on ion channels induced by the anesthetic drug ketamine J. Am. Chem. Soc. 2010, 132, 7990-7997
-
(2010)
J. Am. Chem. Soc
, vol.132
, pp. 7990-7997
-
-
Jerabek, H.1
Pabst, G.2
Rappolt, M.3
Stockner, T.4
-
14
-
-
0034284386
-
How proteins adapt to a membrane-water interface
-
Killian, J. A.; von Heijne, G. How proteins adapt to a membrane-water interface Trends Biochem. Sci. 2000, 25, 429-434
-
(2000)
Trends Biochem. Sci
, vol.25
, pp. 429-434
-
-
Killian, J.A.1
Von Heijne, G.2
-
15
-
-
0034634708
-
Structure of lipid bilayers
-
Nagle, J. F.; Tristram-Nagle, S. Structure of lipid bilayers Biochim. Biophys. Acta, Rev. Biomembr. 2000, 1469, 159-195
-
(2000)
Biochim. Biophys. Acta, Rev. Biomembr
, vol.1469
, pp. 159-195
-
-
Nagle, J.F.1
Tristram-Nagle, S.2
-
16
-
-
0018982584
-
Lipid conformation in model membranes and biological membranes
-
Seelig, J.; Seelig, A. Lipid conformation in model membranes and biological membranes Q. Rev. Biophys. 1980, 13, 19-61
-
(1980)
Q. Rev. Biophys
, vol.13
, pp. 19-61
-
-
Seelig, J.1
Seelig, A.2
-
17
-
-
0018801591
-
Physical studies of cell surface and cell membrane structure. Determination of phospholipid head group organization by deuterium and phosphorus nuclear magnetic resonance spectroscopy
-
Skarjune, R.; Oldfield, E. Physical studies of cell surface and cell membrane structure. Determination of phospholipid head group organization by deuterium and phosphorus nuclear magnetic resonance spectroscopy Biochemistry 1979, 18, 5903-5909
-
(1979)
Biochemistry
, vol.18
, pp. 5903-5909
-
-
Skarjune, R.1
Oldfield, E.2
-
18
-
-
0017252177
-
Effects of local anesthetics on cell morphology and membrane-associated cytoskeletal organization in BALB/3T3 cells
-
Nicolson, G. L. Effects of local anesthetics on cell morphology and membrane-associated cytoskeletal organization in BALB/3T3 cells J. Cell Biol. 1976, 68, 395-402
-
(1976)
J. Cell Biol
, vol.68
, pp. 395-402
-
-
Nicolson, G.L.1
-
19
-
-
61849153021
-
Impact of nanotechnology on drug delivery
-
Farokhzad, O. C.; Langer, R. Impact of nanotechnology on drug delivery ACS Nano 2009, 3, 16-20
-
(2009)
ACS Nano
, vol.3
, pp. 16-20
-
-
Farokhzad, O.C.1
Langer, R.2
-
20
-
-
47249159342
-
Liposomes and skin: From drug delivery to model membranes
-
El Maghraby, G. M.; Barry, B. W.; Williams, A. C. Liposomes and skin: from drug delivery to model membranes Eur. J. Pharm. Sci. 2008, 34, 203-222
-
(2008)
Eur. J. Pharm. Sci
, vol.34
, pp. 203-222
-
-
El Maghraby, G.M.1
Barry, B.W.2
Williams, A.C.3
-
21
-
-
40549115312
-
Monitoring biological membrane-potential changes: A CI QM/MM study
-
Rusu, C. F.; Lanig, H.; Othersen, O. G.; Kryschi, C.; Clark, T. Monitoring biological membrane-potential changes: a CI QM/MM study J. Phys. Chem. B 2008, 112, 2445-2455
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 2445-2455
-
-
Rusu, C.F.1
Lanig, H.2
Othersen, O.G.3
Kryschi, C.4
Clark, T.5
-
22
-
-
56149118705
-
Hybrid QM/MM simulation of the hydration phenomena of dipalmitoylphosphatidylcholine headgroup
-
Yin, J.; Zhao, Y.-P. Hybrid QM/MM simulation of the hydration phenomena of dipalmitoylphosphatidylcholine headgroup J. Colloid Interface Sci. 2009, 329, 410-415
-
(2009)
J. Colloid Interface Sci
, vol.329
, pp. 410-415
-
-
Yin, J.1
Zhao, Y.-P.2
-
23
-
-
33846327607
-
A regularized and renormalized electrostatic coupling Hamiltonian for hybrid quantum-mechanical-molecular-mechanical calculations
-
Biswas, P. K.; Gogonea, V. A regularized and renormalized electrostatic coupling Hamiltonian for hybrid quantum-mechanical-molecular-mechanical calculations J. Chem. Phys. 2005, 123, 164114
-
(2005)
J. Chem. Phys
, vol.123
, pp. 164114
-
-
Biswas, P.K.1
Gogonea, V.2
-
24
-
-
4243606192
-
Unified approach for molecular dynamics and density-functional theory
-
Car, R.; Parrinello, M. Unified approach for molecular dynamics and density-functional theory Phys. Rev. Lett. 1985, 55, 2471-2474
-
(1985)
Phys. Rev. Lett
, vol.55
, pp. 2471-2474
-
-
Car, R.1
Parrinello, M.2
-
25
-
-
0008819754
-
The GROMOS Biomolecular Simulation Program Package
-
Scott, W. R. P.; Hünenberger, P. H.; Tironi, I. G.; Mark, A. E.; Billeter, S. R.; Fennen, J.; Torda, A. E.; Huber, T.; Krüger, P.; van Gunsteren, W. F. The GROMOS Biomolecular Simulation Program Package J. Phys. Chem. A 1999, 103, 3596-3607
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 3596-3607
-
-
Scott, W.R.P.1
Hünenberger, P.H.2
Tironi, I.G.3
Mark, A.E.4
Billeter, S.R.5
Fennen, J.6
Torda, A.E.7
Huber, T.8
Krüger, P.9
Van Gunsteren, W.F.10
-
26
-
-
27344454932
-
GROMACS: Fast, flexible, and free
-
Van Der Spoel, D.; Lindahl, E.; Hess, B.; Groenhof, G.; Mark, A. E.; Berendsen, H. J. C. GROMACS: fast, flexible, and free J. Comput. Chem. 2005, 26, 1701-1718
-
(2005)
J. Comput. Chem
, vol.26
, pp. 1701-1718
-
-
Van Der Spoel, D.1
Lindahl, E.2
Hess, B.3
Groenhof, G.4
Mark, A.E.5
Berendsen, H.J.C.6
-
27
-
-
0035789518
-
GROMACS 3.0: A package for molecular simulation and trajectory analysis
-
Lindahl, E.; Hess, B.; van der Spoel, D. GROMACS 3.0: a package for molecular simulation and trajectory analysis J. Mol. Model. 2001, 7, 306-317
-
(2001)
J. Mol. Model
, vol.7
, pp. 306-317
-
-
Lindahl, E.1
Hess, B.2
Van Der Spoel, D.3
-
28
-
-
34247372217
-
Water solvent and local anesthetics: A computational study
-
Bernardi, R. C.; Gomes, D. E. B.; Pascutti, P. G.; Ito, A. S.; Taft, C. A.; Ota, A. T. Water solvent and local anesthetics: A computational study Int. J. Quantum Chem. 2007, 107, 1642-1649
-
(2007)
Int. J. Quantum Chem
, vol.107
, pp. 1642-1649
-
-
Bernardi, R.C.1
Gomes, D.E.B.2
Pascutti, P.G.3
Ito, A.S.4
Taft, C.A.5
Ota, A.T.6
-
29
-
-
67749086595
-
Molecular dynamics study of biomembrane/local anesthetics interactions
-
Bernardi, R. C.; Gomes, D. E. B.; Gobato, R.; Taft, C. A.; Ota, A. T.; Pascutti, P. G. Molecular dynamics study of biomembrane/local anesthetics interactions Mol. Phys. 2009, 107, 1437-1443
-
(2009)
Mol. Phys
, vol.107
, pp. 1437-1443
-
-
Bernardi, R.C.1
Gomes, D.E.B.2
Gobato, R.3
Taft, C.A.4
Ota, A.T.5
Pascutti, P.G.6
-
30
-
-
77952334526
-
Models and mechanisms of local anesthetic cardiac toxicity: A review
-
Butterworth, J. F. Models and mechanisms of local anesthetic cardiac toxicity: a review Reg. Anesth. Pain Med. 2010, 35, 167-176
-
(2010)
Reg. Anesth. Pain Med
, vol.35
, pp. 167-176
-
-
Butterworth, J.F.1
-
32
-
-
16844371631
-
Review of local anaesthetic agents
-
McLure, H. A.; Rubin, A. P. Review of local anaesthetic agents Minerva Anestesiol. 2005, 71, 59-74
-
(2005)
Minerva Anestesiol
, vol.71
, pp. 59-74
-
-
McLure, H.A.1
Rubin, A.P.2
-
33
-
-
38349011413
-
Effect of local anesthetic lidocaine on electrostatic properties of a lipid bilayer
-
Högberg, C.-J.; Lyubartsev, A. P. Effect of local anesthetic lidocaine on electrostatic properties of a lipid bilayer Biophys. J. 2008, 94, 525-531
-
(2008)
Biophys. J
, vol.94
, pp. 525-531
-
-
Högberg, C.-J.1
Lyubartsev, A.P.2
-
34
-
-
0029878720
-
VMD: Visual molecular dynamics
-
Humphrey, W. VMD: Visual molecular dynamics J. Mol. Graphics 1996, 14, 33-38
-
(1996)
J. Mol. Graphics
, vol.14
, pp. 33-38
-
-
Humphrey, W.1
-
35
-
-
0025263891
-
Molecular mechanisms of local anesthesia: A review
-
Butterworth, J. F.; Strichartz, G. R. Molecular mechanisms of local anesthesia: a review Anesthesiology 1990, 72, 711-734
-
(1990)
Anesthesiology
, vol.72
, pp. 711-734
-
-
Butterworth, J.F.1
Strichartz, G.R.2
-
36
-
-
0038626673
-
-
revision B.04; Gaussian: Pittsburgh, PA
-
Frisch, M.; Trucks, G.; Schlegel, H.; Scuseria, G.; Robb, M.; Cheeseman, J.; Montgomery, J.; Vreven, T.; Kudin, K.; Burant, J.; Millam, J.; Iyengar, S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J.; Hratchian, H.; Cross, J.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R.; Yazyev, O.; Austin, A.; Cammi, R.; Pomelli, C.; Ochterski, J.; Ayala, P.; Morokuma, K.; Voth, G.; Salvador, P.; Dannenberg, J.; Zakrzewski, V.; Dapprich, S.; Daniels, A.; Strain, M.; Farkas, O.; Malick, D.; Rabuck, A.; Raghavachari, K.; Foresman, J.; Ortiz, J.; Cui, Q.; Baboul, A.; Clifford, S.; Cioslowski, J.; Stefanov, B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R.; Fox, D.; Keith, T.; Al-Laham, M.; Peng, C.; Nanayakkara, A.; Challacombe, M.; Gill, P.; Johnson, B.; Chen, W.; Wong, M.; Gonzalez, C.; Pople, J. Gaussian 03, revision B.04; Gaussian: Pittsburgh, PA, 2004
-
(2004)
Gaussian 03
-
-
Frisch, M.1
Trucks, G.2
Schlegel, H.3
Scuseria, G.4
Robb, M.5
Cheeseman, J.6
Montgomery, J.7
Vreven, T.8
Kudin, K.9
Burant, J.10
Millam, J.11
Iyengar, S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.19
Nakatsuji, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Klene, M.31
Li, X.32
Knox, J.33
Hratchian, H.34
Cross, J.35
Bakken, V.36
Adamo, C.37
Jaramillo, J.38
Gomperts, R.39
Stratmann, R.40
Yazyev, O.41
Austin, A.42
Cammi, R.43
Pomelli, C.44
Ochterski, J.45
Ayala, P.46
Morokuma, K.47
Voth, G.48
Salvador, P.49
Dannenberg, J.50
Zakrzewski, V.51
Dapprich, S.52
Daniels, A.53
Strain, M.54
Farkas, O.55
Malick, D.56
Rabuck, A.57
Raghavachari, K.58
Foresman, J.59
Ortiz, J.60
Cui, Q.61
Baboul, A.62
Clifford, S.63
Cioslowski, J.64
Stefanov, B.65
Liu, G.66
Liashenko, A.67
Piskorz, P.68
Komaromi, I.69
Martin, R.70
Fox, D.71
Keith, T.72
Al-Laham, M.73
Peng, C.74
Nanayakkara, A.75
Challacombe, M.76
Gill, P.77
Johnson, B.78
Chen, W.79
Wong, M.80
Gonzalez, C.81
Pople, J.82
more..
-
37
-
-
10644250257
-
Inhomogeneous Electron Gas
-
Hohenberg, P.; Kohn, W. Inhomogeneous Electron Gas Phys. Rev. 1964, 136, B864-B871
-
(1964)
Phys. Rev
, vol.136
-
-
Hohenberg, P.1
Kohn, W.2
-
38
-
-
0042113153
-
Self-Consistent Equations Including Exchange and Correlation Effects
-
Kohn, W.; Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects Phys. Rev. 1965, 140, A1133-A1138
-
(1965)
Phys. Rev
, vol.140
-
-
Kohn, W.1
Sham, L.J.2
-
39
-
-
4243553426
-
Density-functional exchange-energy approximation with correct asymptotic behavior
-
Becke, A. D. Density-functional exchange-energy approximation with correct asymptotic behavior Phys. Rev. A 1988, 38, 3098-3100
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098-3100
-
-
Becke, A.D.1
-
40
-
-
0000189651
-
Density-functional thermochemistry. III. The role of exact exchange
-
Becke, A. D. Density-functional thermochemistry. III. The role of exact exchange J. Chem. Phys. 1993, 98, 5648-5652
-
(1993)
J. Chem. Phys
, vol.98
, pp. 5648-5652
-
-
Becke, A.D.1
-
41
-
-
0345491105
-
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
-
Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Phys. Rev. B 1988, 37, 785-789
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
42
-
-
33751157732
-
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
-
Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields J. Phys. Chem. 1994, 98, 11623-11627
-
(1994)
J. Phys. Chem
, vol.98
, pp. 11623-11627
-
-
Stephens, P.J.1
Devlin, F.J.2
Chabalowski, C.F.3
Frisch, M.J.4
-
43
-
-
36549091806
-
A complete basis set model chemistry. I. The total energies of closed-shell atoms and hydrides of the first-row elements
-
Petersson, G. A.; Bennett, A.; Tensfeldt, T. G.; Al-Laham, M. A.; Shirley, W. A.; Mantzaris, J. A complete basis set model chemistry. I. The total energies of closed-shell atoms and hydrides of the first-row elements J. Phys. Chem. 1988, 89, 2193-2218
-
(1988)
J. Phys. Chem
, vol.89
, pp. 2193-2218
-
-
Petersson, G.A.1
Bennett, A.2
Tensfeldt, T.G.3
Al-Laham, M.A.4
Shirley, W.A.5
Mantzaris, J.6
-
44
-
-
0038035472
-
A complete basis set model chemistry. II. Open-shell systems and the total energies of the first-row atoms
-
Petersson, G. A.; Al-Laham, M. A. A complete basis set model chemistry. II. Open-shell systems and the total energies of the first-row atoms J. Chem. Phys. 1991, 94, 6081-6090
-
(1991)
J. Chem. Phys
, vol.94
, pp. 6081-6090
-
-
Petersson, G.A.1
Al-Laham, M.A.2
-
45
-
-
84986513567
-
Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis
-
Breneman, C. M.; Wiberg, K. B. Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis J. Comput. Chem. 1990, 11, 361-373
-
(1990)
J. Comput. Chem
, vol.11
, pp. 361-373
-
-
Breneman, C.M.1
Wiberg, K.B.2
-
46
-
-
0002775934
-
Interaction models for water in relation to protein hydration
-
Berendsen, H. J. C.; Postma, J. P. M.; Van Gunsteren, W. F.; Hermans, J. Interaction models for water in relation to protein hydration Intermol. Forces 1981, 11, 331-338
-
(1981)
Intermol. Forces
, vol.11
, pp. 331-338
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
Van Gunsteren, W.F.3
Hermans, J.4
-
47
-
-
0001441316
-
Membranes and water: An interesting relationship
-
Marrink, S.-J.; Tieleman, D. P.; Van Buuren, A. R.; Berendsen, H. J. C. Membranes and water: an interesting relationship Faraday Discuss. 1996, 103, 191-201
-
(1996)
Faraday Discuss
, vol.103
, pp. 191-201
-
-
Marrink, S.-J.1
Tieleman, D.P.2
Van Buuren, A.R.3
Berendsen, H.J.C.4
-
48
-
-
84863655347
-
Methods and Parameters for Membrane Simulation
-
1st ed. Sansom, M. S. P. Biggin, P. C. The Royal Society of Chemistry: London
-
Tieleman, P. Methods and Parameters for Membrane Simulation. In Molecular Simulations and Biomembranes: From Biophysics to Function, 1st ed.; Sansom, M. S. P.; Biggin, P. C., Eds.; The Royal Society of Chemistry: London, 2010; pp 1-25
-
(2010)
Molecular Simulations and Biomembranes: From Biophysics to Function
, pp. 1-25
-
-
Tieleman, P.1
-
49
-
-
33750587438
-
Molecular-dynamics with coupling to an external bath
-
Berendsen, H. J. C.; Postma, J. P. M.; Vangunsteren, W. F.; Dinola, A.; Haak, J. R. Molecular-dynamics with coupling to an external bath J. Med. Phys. 1984, 81, 3684-3690
-
(1984)
J. Med. Phys
, vol.81
, pp. 3684-3690
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
Vangunsteren, W.F.3
Dinola, A.4
Haak, J.R.5
-
50
-
-
84926811618
-
Constant pressure molecular dynamics for molecular systems
-
Nosé, S.; Klein, M. L. Constant pressure molecular dynamics for molecular systems Mol. Phys. 1983, 50, 1055-1076
-
(1983)
Mol. Phys
, vol.50
, pp. 1055-1076
-
-
Nosé, S.1
Klein, M.L.2
-
51
-
-
0001538909
-
Canonical dynamics: Equilibrium phase-space distributions
-
Hoover, W. G. Canonical dynamics: Equilibrium phase-space distributions Phys. Rev. A 1985, 31, 1695-1697
-
(1985)
Phys. Rev. A
, vol.31
, pp. 1695-1697
-
-
Hoover, W.G.1
-
52
-
-
0019707626
-
Polymorphic transitions in single crystals: A new molecular dynamics method
-
Parrinello, M.; Rahman, A. Polymorphic transitions in single crystals: A new molecular dynamics method J. Appl. Phys. 1981, 52, 7182-7190
-
(1981)
J. Appl. Phys
, vol.52
, pp. 7182-7190
-
-
Parrinello, M.1
Rahman, A.2
-
53
-
-
33846823909
-
Particle mesh Ewald: An Nlog(N) method for Ewald sums in large systems
-
Darden, T.; York, D.; Pedersen, L. Particle mesh Ewald: An Nlog(N) method for Ewald sums in large systems J. Chem. Phys. 1993, 98, 10089
-
(1993)
J. Chem. Phys
, vol.98
, pp. 10089
-
-
Darden, T.1
York, D.2
Pedersen, L.3
-
54
-
-
0000388705
-
LINCS: A linear constraint solver for molecular simulations
-
Hess, B.; Bekker, H.; Berendsen, H. J. C.; Fraaije, J. G. E. M. LINCS: A linear constraint solver for molecular simulations J. Comput. Chem. 1997, 18, 1463-1472
-
(1997)
J. Comput. Chem
, vol.18
, pp. 1463-1472
-
-
Hess, B.1
Bekker, H.2
Berendsen, H.J.C.3
Fraaije, J.G.E.M.4
-
55
-
-
84986440341
-
Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models
-
Miyamoto, S.; Kollman, P. A. Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models J. Comput. Chem. 1992, 13, 952-962
-
(1992)
J. Comput. Chem
, vol.13
, pp. 952-962
-
-
Miyamoto, S.1
Kollman, P.A.2
-
56
-
-
34547507515
-
QM/MM methods for biological systems
-
Senn, H. M.; Thiel, W. QM/MM methods for biological systems Top. Curr. Chem. 2007, 268, 173-290
-
(2007)
Top. Curr. Chem
, vol.268
, pp. 173-290
-
-
Senn, H.M.1
Thiel, W.2
-
57
-
-
33846570818
-
QM/MM: What have we learned, where are we, and where do we go from here?
-
Lin, H.; Truhlar, D. G. QM/MM: what have we learned, where are we, and where do we go from here? Theor. Chem. Acc. 2006, 117, 185-199
-
(2006)
Theor. Chem. Acc
, vol.117
, pp. 185-199
-
-
Lin, H.1
Truhlar, D.G.2
-
58
-
-
20144363830
-
CPMD: Car-Parrinello molecular dynamics
-
Hutter, J.; Iannuzzi, M. CPMD: Car-Parrinello molecular dynamics Z. Kristallogr. 2005, 220, 549-551
-
(2005)
Z. Kristallogr
, vol.220
, pp. 549-551
-
-
Hutter, J.1
Iannuzzi, M.2
-
59
-
-
20544463457
-
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
-
Vanderbilt, D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Phys. Rev. B 1990, 41, 7892-7895
-
(1990)
Phys. Rev. B
, vol.41
, pp. 7892-7895
-
-
Vanderbilt, D.1
-
60
-
-
34147185256
-
Investigating biological systems using first principles Car-Parrinello molecular dynamics simulations
-
Dal Peraro, M.; Ruggerone, P.; Raugei, S.; Gervasio, F. L.; Carloni, P. Investigating biological systems using first principles Car-Parrinello molecular dynamics simulations Curr. Opin. Struct. Biol. 2007, 17, 149-156
-
(2007)
Curr. Opin. Struct. Biol
, vol.17
, pp. 149-156
-
-
Dal Peraro, M.1
Ruggerone, P.2
Raugei, S.3
Gervasio, F.L.4
Carloni, P.5
-
61
-
-
0032826793
-
Molecular dynamics simulation of alpha-melanocyte stimulating hormone in a water-membrane model interface
-
Pascutti, P. G.; El-Jaik, L. J.; Bisch, P. M.; Mundim, K. C.; Ito, A. S. Molecular dynamics simulation of alpha-melanocyte stimulating hormone in a water-membrane model interface Eur. Biophys. J. 1999, 28, 499-509
-
(1999)
Eur. Biophys. J
, vol.28
, pp. 499-509
-
-
Pascutti, P.G.1
El-Jaik, L.J.2
Bisch, P.M.3
Mundim, K.C.4
Ito, A.S.5
|