-
1
-
-
0026471029
-
Molecular determinants of channel function
-
Andersen, O. S., and R. E. Koeppe II. 1992. Molecular determinants of channel function. Physiol. Rev. 72:S89.
-
(1992)
Physiol. Rev.
, vol.72
-
-
Andersen, O.S.1
Koeppe II, R.E.2
-
2
-
-
0344796204
-
Ion water interaction potential derived from free energy perturbation simulations
-
Åqvist, J. 1990. Ion water interaction potential derived from free energy perturbation simulations. J. Phys. Chem. 94:8021-8024.
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 8021-8024
-
-
Åqvist, J.1
-
3
-
-
0000688340
-
Dielectric properties of alkyl amides. II. Liquid dielectric constant and loss
-
Bass, S. J., W. I. Nathan, R. M. Meighan, and R. H. Cole. 1964. Dielectric properties of alkyl amides. II. Liquid dielectric constant and loss. J Phys. Chem. 68:509-515.
-
(1964)
J Phys. Chem.
, vol.68
, pp. 509-515
-
-
Bass, S.J.1
Nathan, W.I.2
Meighan, R.M.3
Cole, R.H.4
-
4
-
-
0001655657
-
Finite representation of an infinite bulk system. Solvent boundary potential for computer simulations
-
Beglov, D., and B. Roux. 1994. Finite representation of an infinite bulk system. Solvent boundary potential for computer simulations. J. Chem. Phys. 100:9050-9063.
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 9050-9063
-
-
Beglov, D.1
Roux, B.2
-
5
-
-
84890021933
-
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
-
Boys, S. F., and F. Bernardi. 1970. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. Mol. Phys. 19:553-566.
-
(1970)
Mol. Phys.
, vol.19
, pp. 553-566
-
-
Boys, S.F.1
Bernardi, F.2
-
6
-
-
84986512474
-
CHARMM: A program for macromolecular energy minimization and dynamics calculations
-
Brooks, B. R., R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan, and M. Karplus. 1983. CHARMM: a program for macromolecular energy minimization and dynamics calculations. J. Comput. Chem. 4:187-217.
-
(1983)
J. Comput. Chem.
, vol.4
, pp. 187-217
-
-
Brooks, B.R.1
Bruccoleri, R.E.2
Olafson, B.D.3
States, D.J.4
Swaminathan, S.5
Karplus, M.6
-
7
-
-
0024280869
-
Structure and function of voltage-sensitive ion channels
-
Catterall, W. A. 1988. Structure and function of voltage-sensitive ion channels. Science. 242:50-61.
-
(1988)
Science
, vol.242
, pp. 50-61
-
-
Catterall, W.A.1
-
8
-
-
84971074097
-
Solvation of ions. XIX. Thermodynamic properties for transfer of single ions between protic and dipolar aprotic solvents
-
Cox, B. G., G. R. Hedwig, A. J. Parker, and D. W. Watts. 1974. Solvation of ions. XIX. Thermodynamic properties for transfer of single ions between protic and dipolar aprotic solvents. Aust. J. Chem. 27:477-501.
-
(1974)
Aust. J. Chem.
, vol.27
, pp. 477-501
-
-
Cox, B.G.1
Hedwig, G.R.2
Parker, A.J.3
Watts, D.W.4
-
9
-
-
0030050164
-
A semi-microscopic Monte Carlo study of permeation energetics in a gramicidin-like channel: The origin of cation selectivity
-
Dorman, V., M. B. Partenskii, and P. C. Jordan. 1996. A semi-microscopic Monte Carlo study of permeation energetics in a gramicidin-like channel: the origin of cation selectivity. Biophys. J. 70:121-134.
-
(1996)
Biophys. J.
, vol.70
, pp. 121-134
-
-
Dorman, V.1
Partenskii, M.B.2
Jordan, P.C.3
-
10
-
-
73049154846
-
Cation selective electrodes and their mode of operation
-
Eisenman, G. 1962. Cation selective electrodes and their mode of operation. Biophys. J. Supp. 2: 259-323.
-
(1962)
Biophys. J. Supp.
, vol.2
, pp. 259-323
-
-
Eisenman, G.1
-
11
-
-
0011766935
-
Ab initio study of hydrated chloride ion complexes: Evidence for polarization effect and nonadditivity
-
Foresman, J. B., and C. L. Brooks, III. 1987. Ab initio study of hydrated chloride ion complexes: evidence for polarization effect and nonadditivity. J. Chem. Phys. 87:5892-5894.
-
(1987)
J. Chem. Phys.
, vol.87
, pp. 5892-5894
-
-
Foresman, J.B.1
Brooks III, C.L.2
-
12
-
-
0001060947
-
In-crystals polarizabilities of alkali and halide ions
-
Fowler, P. W., and P. A. Madden. 1984. In-crystals polarizabilities of alkali and halide ions. Phys. Rev. B. 29:1035-1042.
-
(1984)
Phys. Rev. B
, vol.29
, pp. 1035-1042
-
-
Fowler, P.W.1
Madden, P.A.2
-
13
-
-
84902829540
-
-
Gaussian, Inc., Pittsburgh, PA
-
Frisch, M. J., M. Head-Gordon, G. W. Trucks, J. B. Foresman, H. B. Schlegel, K. Raghavachari, M. A. Robb, J. S. Binkley, C. Gonzalez, D. J. Defrees, D. J. Fox, R. A. Whitesides, R. Seeger, C. F. Melius, J. Baker, R. L. Martin, L. R. Khan, J. J. P. Steward, S. Topiol, and J. A. Pople. 1990. Gaussian 90. Gaussian, Inc., Pittsburgh, PA.
-
(1990)
Gaussian 90
-
-
Frisch, M.J.1
Head-Gordon, M.2
Trucks, G.W.3
Foresman, J.B.4
Schlegel, H.B.5
Raghavachari, K.6
Robb, M.A.7
Binkley, J.S.8
Gonzalez, C.9
Defrees, D.J.10
Fox, D.J.11
Whitesides, R.A.12
Seeger, R.13
Melius, C.F.14
Baker, J.15
Martin, R.L.16
Khan, L.R.17
Steward, J.J.P.18
Topiol, S.19
Pople, J.A.20
more..
-
14
-
-
0026656037
-
Mutations in the channel domain of a neuronal nicotinic receptor convert ion selectivity from cationic to anionic
-
Galzi, J. L., A. Devillers-Thiery, N. Hussy, S. Bertrand, J. P. Changeux, and D. Bertrand. 1992. Mutations in the channel domain of a neuronal nicotinic receptor convert ion selectivity from cationic to anionic. Nature. 359:500-505.
-
(1992)
Nature
, vol.359
, pp. 500-505
-
-
Galzi, J.L.1
Devillers-Thiery, A.2
Hussy, N.3
Bertrand, S.4
Changeux, J.P.5
Bertrand, D.6
-
15
-
-
0001500532
-
A new algorithm for obtaining contracted basis set from gaussian type functions
-
Gianolio, L., R. Pavani, and E. Clementi. 1978. A new algorithm for obtaining contracted basis set from gaussian type functions. Gaz. Chim. It. 108:181-205.
-
(1978)
Gaz. Chim. It.
, vol.108
, pp. 181-205
-
-
Gianolio, L.1
Pavani, R.2
Clementi, E.3
-
16
-
-
0026517122
-
Calcium channel characteristics conferred on the sodium channel by single mutations
-
Heineman, S. H., H. Terlau, W. Stühmer, K. Imoto, and S. Numa. 1992. Calcium channel characteristics conferred on the sodium channel by single mutations. Nature. 356:441-443.
-
(1992)
Nature
, vol.356
, pp. 441-443
-
-
Heineman, S.H.1
Terlau, H.2
Stühmer, W.3
Imoto, K.4
Numa, S.5
-
19
-
-
0002889583
-
Molecular force field and structure of water: Recent microwave results
-
Hirota, E., R. Sugisaki, C. J. Nielsen, and G. O. Sorensen. 1974. Molecular force field and structure of water: recent microwave results. J. Mol. Spectrosc. 53:62-76.
-
(1974)
J. Mol. Spectrosc.
, vol.53
, pp. 62-76
-
-
Hirota, E.1
Sugisaki, R.2
Nielsen, C.J.3
Sorensen, G.O.4
-
20
-
-
0004016501
-
Comparison of simple potential functions for simulating liquid water
-
Jorgensen, W. L., R. W. Impey, J. Chandrasekhar, J. D. Madura, and M. L. Klein. 1983. Comparison of simple potential functions for simulating liquid water. J. Chem. Phys. 79:926-935.
-
(1983)
J. Chem. Phys.
, vol.79
, pp. 926-935
-
-
Jorgensen, W.L.1
Impey, R.W.2
Chandrasekhar, J.3
Madura, J.D.4
Klein, M.L.5
-
21
-
-
20644431615
-
Theory of solution of molecules containing widely separated charges with application to zwiterions
-
Kirkwood, J. G. 1934. Theory of solution of molecules containing widely separated charges with application to zwiterions. J. Chem. Phys. 2:351.
-
(1934)
J. Chem. Phys.
, vol.2
, pp. 351
-
-
Kirkwood, J.G.1
-
22
-
-
0001584003
-
Molecular structure of n-methylacetamide as studied by gas electron diffraction
-
Kitano, M., T. Fukuyama, and K. Kuchitsu. 1973. Molecular structure of n-methylacetamide as studied by gas electron diffraction. Bull. Chem. Soc. Jpn. 46:384-387.
-
(1973)
Bull. Chem. Soc. Jpn.
, vol.46
, pp. 384-387
-
-
Kitano, M.1
Fukuyama, T.2
Kuchitsu, K.3
-
23
-
-
7044239742
-
Free energy calculations: Applications to chemical and biochemical phenomena
-
Kollman, P. A. 1993. Free energy calculations: applications to chemical and biochemical phenomena. Chem. Rev. 93:2395-2417.
-
(1993)
Chem. Rev.
, vol.93
, pp. 2395-2417
-
-
Kollman, P.A.1
-
24
-
-
0000332299
-
Microwave spectrum, structure, dipole moment and quadrupole coupling constants of formamide
-
Kurland, R. J., and E. B. Wilson. 1957. Microwave spectrum, structure, dipole moment and quadrupole coupling constants of formamide. J. Chem. Phys. 27:585-590.
-
(1957)
J. Chem. Phys.
, vol.27
, pp. 585-590
-
-
Kurland, R.J.1
Wilson, E.B.2
-
25
-
-
0029028781
-
A structural motif for the voltage-gated potassium channel pore
-
Lipkind, G. M., and H. A. Fozzard. 1995. A structural motif for the voltage-gated potassium channel pore. Proc. Natl. Acad. Sci. USA. 92:9215-9219.
-
(1995)
Proc. Natl. Acad. Sci. USA
, vol.92
, pp. 9215-9219
-
-
Lipkind, G.M.1
Fozzard, H.A.2
-
26
-
-
0000217485
-
Self-consistent parametrization of biomolecules for molecular modeling and condensed phase simulations
-
Mackerell, A. D., Jr., D. Bashford, M. Bellot, R. L. Dunbrack, M. J. Field, S. Fischer, J. Gao, H. Guo, D. Joseph, S. Ha, L. Kuchnir, K. Kuczera, F. T. K. Lau, C. Mattos, S. Michnick, D. T. Nguyen, T. Ngo, B. Prodhom, B. Roux, M. Schlenkrich, J. Smith, R. Stote, J. Straub, J. Wiorkiewicz-Kuczera, and M. Karplus. 1992. Self-consistent parametrization of biomolecules for molecular modeling and condensed phase simulations. Biophys. J. 61:A143.
-
(1992)
Biophys. J.
, vol.61
-
-
Mackerell Jr., A.D.1
Bashford, D.2
Bellot, M.3
Dunbrack, R.L.4
Field, M.J.5
Fischer, S.6
Gao, J.7
Guo, H.8
Joseph, D.9
Ha, S.10
Kuchnir, L.11
Kuczera, K.12
Lau, F.T.K.13
Mattos, C.14
Michnick, S.15
Nguyen, D.T.16
Ngo, T.17
Prodhom, B.18
Roux, B.19
Schlenkrich, M.20
Smith, J.21
Stote, R.22
Straub, J.23
Wiorkiewicz-Kuczera, J.24
Karplus, M.25
more..
-
27
-
-
0010803605
-
Dielectric properties of alkyl amides. I. Moments and polarization in benzene solution
-
Meighan, R. M., and R. H. Cole. 1964. Dielectric properties of alkyl amides. I. Moments and polarization in benzene solution. J. Phys. Chem. 68:503-508.
-
(1964)
J. Phys. Chem.
, vol.68
, pp. 503-508
-
-
Meighan, R.M.1
Cole, R.H.2
-
28
-
-
0345588922
-
The polarizability of a closed-shell core of an atomic system by an outer electron. II. Evaluation of the polarizabilities from observed spectra
-
Öpik, U. 1967. The polarizability of a closed-shell core of an atomic system by an outer electron. II. Evaluation of the polarizabilities from observed spectra. Proc. Phys. Soc. Lond. 92:566-572.
-
(1967)
Proc. Phys. Soc. Lond.
, vol.92
, pp. 566-572
-
-
Öpik, U.1
-
29
-
-
0000662331
-
+ in the gramicidin channel
-
+ in the gramicidin channel. Chem. Phys. Lett. 212:231-240.
-
(1993)
Chem. Phys. Lett.
, vol.212
, pp. 231-240
-
-
Roux, B.1
-
30
-
-
0007839690
-
Theory of transport in ion channels: From molecular dynamics simulations to experiments
-
J. Goodfellow, editor. VCH, Weinheim
-
Roux, B. 1995. Theory of transport in ion channels: from molecular dynamics simulations to experiments. In Computer Simulation in Molecular Biology. J. Goodfellow, editor. VCH, Weinheim. 132-169.
-
(1995)
Computer Simulation in Molecular Biology
, pp. 132-169
-
-
Roux, B.1
-
31
-
-
0025882246
-
Ion transport in a gramicidin-like channel: Structure and thermodynamics
-
Roux, B., and M. Karplus. 1991a. Ion transport in a gramicidin-like channel: structure and thermodynamics. Biophys. J. 59:961-981.
-
(1991)
Biophys. J.
, vol.59
, pp. 961-981
-
-
Roux, B.1
Karplus, M.2
-
32
-
-
33748583013
-
Ion transport in a gramicidin-like channel: Dynamics and mobility
-
Roux, B., and M. Karplus. 1991b. Ion transport in a gramicidin-like channel: dynamics and mobility. J. Phys. Chem. 95:4856-4868.
-
(1991)
J. Phys. Chem.
, vol.95
, pp. 4856-4868
-
-
Roux, B.1
Karplus, M.2
-
33
-
-
0028321565
-
Molecular dynamics simulations of the gramicidin channel
-
Roux, B., and M. Karplus. 1994. Molecular dynamics simulations of the gramicidin channel. Annu. Rev. Biomol. Struct. Dyn. 23:731-761.
-
(1994)
Annu. Rev. Biomol. Struct. Dyn.
, vol.23
, pp. 731-761
-
-
Roux, B.1
Karplus, M.2
-
34
-
-
84986469514
-
Potential energy function for cations-peptides interactions: An ab initio study
-
Roux, B., and M. Karplus. 1995. Potential energy function for cations-peptides interactions: an ab initio study. J. Comp. Chem. 16:690-704.
-
(1995)
J. Comp. Chem.
, vol.16
, pp. 690-704
-
-
Roux, B.1
Karplus, M.2
-
35
-
-
0028918454
-
Ion transport in the gramicidin channel: Molecular dynamics study of single and double occupancy
-
Roux, B., and M. Karplus. 1991a. Ion transport in the gramicidin channel: molecular dynamics study of single and double occupancy. Biophys. J. 68:876-892.
-
(1991)
Biophys. J.
, vol.68
, pp. 876-892
-
-
Roux, B.1
Karplus, M.2
-
36
-
-
0000763912
-
Molecular basis for the Born model of ion solvation
-
Roux, B., H. A. Yu, and M. Karplus. 1990. Molecular basis for the Born model of ion solvation. J. Phys. Chem. 94:4683-4688.
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 4683-4688
-
-
Roux, B.1
Yu, H.A.2
Karplus, M.3
-
37
-
-
33646940952
-
Numerical Integration of the cartesian equation of motions of a system with constraints: Molecular dynamics of n-alkanes
-
Ryckaert, J. P., G. Ciccotti, and H. J. C. Berendsen. 1977. Numerical Integration of the cartesian equation of motions of a system with constraints: molecular dynamics of n-alkanes. J. Comp. Chem. 23: 327-341.
-
(1977)
J. Comp. Chem.
, vol.23
, pp. 327-341
-
-
Ryckaert, J.P.1
Ciccotti, G.2
Berendsen, H.J.C.3
-
38
-
-
0028233952
-
Structural basis of ion channel permeation and selectivity
-
Sather, W. A., J. Yang, and R. W. Tsien. 1994. Structural basis of ion channel permeation and selectivity. Curr. Opin. Neurobiol. 4:313-323.
-
(1994)
Curr. Opin. Neurobiol.
, vol.4
, pp. 313-323
-
-
Sather, W.A.1
Yang, J.2
Tsien, R.W.3
-
39
-
-
0023320530
-
Why is gramicidin valence selective? A theoretical study
-
Sung, S. S., and P. C. Jordan. 1987. Why is gramicidin valence selective? A theoretical study. Biophys. J. 51:661-672.
-
(1987)
Biophys. J.
, vol.51
, pp. 661-672
-
-
Sung, S.S.1
Jordan, P.C.2
-
40
-
-
84986436997
-
Theoretical conformation analysis of the gramicidin A transmembrane channel. II. Energetics of helical states of the channel
-
Urry, D. W., and C. M. Venkatachalam. 1984. Theoretical conformation analysis of the gramicidin A transmembrane channel. II. Energetics of helical states of the channel. J. Comput. Chem. 5:64-71.
-
(1984)
J. Comput. Chem.
, vol.5
, pp. 64-71
-
-
Urry, D.W.1
Venkatachalam, C.M.2
-
41
-
-
84983960713
-
Conduction process of the gramicidin channel
-
Urry, D. W., C. M. Venkatachalam, K. U. Prasad, R. J. Bradley, G. Parenti-Castelli, and G. Lenaz. 1981. Conduction process of the gramicidin channel. Int. J. Quant. Chem. Quant. Biol. Symp. 8:385-399.
-
(1981)
Int. J. Quant. Chem. Quant. Biol. Symp.
, vol.8
, pp. 385-399
-
-
Urry, D.W.1
Venkatachalam, C.M.2
Prasad, K.U.3
Bradley, R.J.4
Parenti-Castelli, G.5
Lenaz, G.6
-
42
-
-
0005867244
-
Gaussian basis set for molecular wavefunctions containing third-row atoms
-
Wachters, A. J. H. 1970. Gaussian basis set for molecular wavefunctions containing third-row atoms. J. Chem. Phys. 52:1033-1036.
-
(1970)
J. Chem. Phys.
, vol.52
, pp. 1033-1036
-
-
Wachters, A.J.H.1
-
43
-
-
0024281633
-
The gramicidin pore: Crystal structure of a cesium complex
-
Wallace, B. A., and K. Ravikumar. 1988. The gramicidin pore: crystal structure of a cesium complex. Science. 241:182-187.
-
(1988)
Science
, vol.241
, pp. 182-187
-
-
Wallace, B.A.1
Ravikumar, K.2
-
44
-
-
0028020035
-
Molecular dynamics simulation of the gramicidin channel in a phospholipid bilayer
-
Woolf, T. B., and B. Roux. 1994. Molecular dynamics simulation of the gramicidin channel in a phospholipid bilayer. Proc. Natl. Acad. Sci. USA. 91:11631-11635.
-
(1994)
Proc. Natl. Acad. Sci. USA
, vol.91
, pp. 11631-11635
-
-
Woolf, T.B.1
Roux, B.2
-
45
-
-
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. Fund. Genet. 24:92-114.
-
(1996)
Protein Struct. Fund. Genet.
, vol.24
, pp. 92-114
-
-
Woolf, T.B.1
Roux, B.2
-
46
-
-
9044236053
-
Structure and dynamics of the sidechains of gramicidin in a DMPC bilayer
-
G. Wipff, editor. Kluwer Academic Publishers, Dordrecht
-
Woolf, T. B., J. Deshamais, and B. Roux. 1994. Structure and dynamics of the sidechains of gramicidin in a DMPC bilayer. In NATO ASI Series: Computational Approaches in Supramolecular Chemistry, Vol. 426. G. Wipff, editor. Kluwer Academic Publishers, Dordrecht. 519-531.
-
(1994)
NATO ASI Series: Computational Approaches in Supramolecular Chemistry
, vol.426
, pp. 519-531
-
-
Woolf, T.B.1
Deshamais, J.2
Roux, B.3
|