-
1
-
-
0023783439
-
Permeation of hydrophilic molecules through the outer membrane of Gram-negative bacteria
-
Benz, R. & Bauer, K. (1988). Permeation of hydrophilic molecules through the outer membrane of Gram-negative bacteria. Eur. J. Biochem. 176, 1-19.
-
(1988)
Eur. J. Biochem.
, vol.176
, pp. 1-19
-
-
Benz, R.1
Bauer, K.2
-
2
-
-
0025604614
-
Biophysics of the structure and functional of porins
-
Jap, B. & Wallan, P. (1990). Biophysics of the structure and functional of porins. Quart. Rev. Biophys, 23, 367-403.
-
(1990)
Quart. Rev. Biophys.
, vol.23
, pp. 367-403
-
-
Jap, B.1
Wallan, P.2
-
3
-
-
0027771708
-
Transport across the bacterial outer membrane
-
Nikaido, H. (1993). Transport across the bacterial outer membrane. J. Bioenerg. Biomembr. 25, 581-589.
-
(1993)
J. Bioenerg. Biomembr.
, vol.25
, pp. 581-589
-
-
Nikaido, H.1
-
4
-
-
0021795850
-
Ion selectivity of Gram-negative bacterial porins
-
Benz, R., Schmid, A. & Hancock, R. (1985). Ion selectivity of Gram-negative bacterial porins. J. Bacteriol. 162, 722-727.
-
(1985)
J. Bacteriol.
, vol.162
, pp. 722-727
-
-
Benz, R.1
Schmid, A.2
Hancock, R.3
-
5
-
-
0029786922
-
Structural and functional characterization of OmpF porin mutants selected for larger pore size. II. Functional characterization
-
Saint, N., Lou, K., Widmer, C., Luckey, M., Schirmer, T. & Rosenbusch, J. (1996). Structural and functional characterization of OmpF porin mutants selected for larger pore size. II. Functional characterization. J. Biol. Chem. 271, 20676-20680.
-
(1996)
J. Biol. Chem.
, vol.271
, pp. 20676-20680
-
-
Saint, N.1
Lou, K.2
Widmer, C.3
Luckey, M.4
Schirmer, T.5
Rosenbusch, J.6
-
6
-
-
0033579482
-
Brownian dynamics simulation of ion flow through porin channels
-
Schirmer, T. & Phale, P. (1999). Brownian dynamics simulation of ion flow through porin channels. J. Mol. Biol. 294, 1159-1167.
-
(1999)
J. Mol. Biol.
, vol.294
, pp. 1159-1167
-
-
Schirmer, T.1
Phale, P.2
-
7
-
-
0035967529
-
Role of charged residues at the OmpF porin channel constriction probed by mutagenesis and simulation
-
Phale, P., Philippsen, A., Widmer, C., Phale, V., Rosenbusch, J. & Schirmer, T. (2001). Role of charged residues at the OmpF porin channel constriction probed by mutagenesis and simulation. Biochemistry, 40, 6319-6325.
-
(2001)
Biochemistry
, vol.40
, pp. 6319-6325
-
-
Phale, P.1
Philippsen, A.2
Widmer, C.3
Phale, V.4
Rosenbusch, J.5
Schirmer, T.6
-
8
-
-
0026538553
-
Porin and specific channels of bacterial outer membranes
-
Nikaido, H. (1992). Porin and specific channels of bacterial outer membranes. Mol. Microbiol. 6, 435-442.
-
(1992)
Mol. Microbiol.
, vol.6
, pp. 435-442
-
-
Nikaido, H.1
-
9
-
-
0036301334
-
Ions and counterions in a biological channel: A molecular dynamics simulation of OmpF porin from Escherichia coli in an explicit membrane with 1 M KCl aqueous salt solution
-
Im, W. & Roux, B. (2002). Ions and counterions in a biological channel: a molecular dynamics simulation of OmpF porin from Escherichia coli in an explicit membrane with 1 M KCl aqueous salt solution. J. Mol. Biol. 319, 1177-1197.
-
(2002)
J. Mol. Biol.
, vol.319
, pp. 1177-1197
-
-
Im, W.1
Roux, B.2
-
10
-
-
0034106946
-
Test of continuum theories as models of ion channels. I. Poisson-Boltzmann theory versus Brownian dynamics
-
Moy, G., Corry, B., Kuyucak, S. & Chung, S. (2000). Test of continuum theories as models of ion channels. I. Poisson-Boltzmann theory versus Brownian dynamics. Biophys. J. 78, 2349-2363.
-
(2000)
Biophys. J.
, vol.78
, pp. 2349-2363
-
-
Moy, G.1
Corry, B.2
Kuyucak, S.3
Chung, S.4
-
11
-
-
0034033431
-
Test of continuum theories as models of ion channels. II. Poisson-Nernst-Planck theory versus Brownian dynamics
-
Corry, B., Kuyucak, S. & Chung, S. (2000). Test of continuum theories as models of ion channels. II. Poisson-Nernst-Planck theory versus Brownian dynamics. Biophys. J. 78, 2364-2381.
-
(2000)
Biophys. J.
, vol.78
, pp. 2364-2381
-
-
Corry, B.1
Kuyucak, S.2
Chung, S.3
-
12
-
-
0026779245
-
Crystal structures explain functional properties of two E. coli porins
-
Cowan, S., Schirmer, T., Rummel, G., Steiert, M., Ghosh, R., Pauptit, R. et al. (1992). Crystal structures explain functional properties of two E. coli porins. Nature, 358, 727-733.
-
(1992)
Nature
, vol.358
, pp. 727-733
-
-
Cowan, S.1
Schirmer, T.2
Rummel, G.3
Steiert, M.4
Ghosh, R.5
Pauptit, R.6
-
13
-
-
0031857538
-
General and specific porins from bacterial outer membranes
-
Schirmer, T. (1998). General and specific porins from bacterial outer membranes. J. Struct. Biol. 121, 101-109.
-
(1998)
J. Struct. Biol.
, vol.121
, pp. 101-109
-
-
Schirmer, T.1
-
14
-
-
0033942874
-
Structure and function of bacterial outer membranes: Barrels in a nutshell
-
Koebnik, R., Locher, K. & van Gelder, P. (2000). Structure and function of bacterial outer membranes: barrels in a nutshell. Mol. Microbiol. 37, 239-253.
-
(2000)
Mol. Microbiol.
, vol.37
, pp. 239-253
-
-
Koebnik, R.1
Locher, K.2
Van Gelder, P.3
-
15
-
-
0032967642
-
Nicotinic acetylcholine receptor at 4.6 Å resolution: Transverse tunnels in the channel wall
-
Miyazawa, A., Fujiyoshi, Y., Stowell, M. & Unwin, N. (1999). Nicotinic acetylcholine receptor at 4.6 Å resolution: transverse tunnels in the channel wall. J. Mol. Biol. 288, 765-786.
-
(1999)
J. Mol. Biol.
, vol.288
, pp. 765-786
-
-
Miyazawa, A.1
Fujiyoshi, Y.2
Stowell, M.3
Unwin, N.4
-
16
-
-
0035078574
-
Three-dimensional structure of a voltage-gated potassium channel at 2.5 nm resolution
-
Sokolova, O., Kolmakova-Partensky, L. & Grigorieff, N. (2001). Three-dimensional structure of a voltage-gated potassium channel at 2.5 nm resolution. Structure, 9, 215-220.
-
(2001)
Structure
, vol.9
, pp. 215-220
-
-
Sokolova, O.1
Kolmakova-Partensky, L.2
Grigorieff, N.3
-
17
-
-
0037198625
-
The open pore conformation of potassium channels
-
Jiang, Y., Lee, A., Chen, J., Cadene, M., Chait, B. & MacKinnon, R. (2002). The open pore conformation of potassium channels. Nature, 417, 523-526.
-
(2002)
Nature
, vol.417
, pp. 523-526
-
-
Jiang, Y.1
Lee, A.2
Chen, J.3
Cadene, M.4
Chait, B.5
MacKinnon, R.6
-
18
-
-
0036286651
-
Modeling diverse range of potassium channels with Brownian dynamics
-
Chung, S., Allen, T. & Kuyucak, S. (2002). Modeling diverse range of potassium channels with Brownian dynamics. Biophys. J. 83, 263-277.
-
(2002)
Biophys. J.
, vol.83
, pp. 263-277
-
-
Chung, S.1
Allen, T.2
Kuyucak, S.3
-
21
-
-
0002534287
-
Computational observation of an ion permeation through a channel protein
-
Suenaga, A., Komeiji, Y., Uebayasi, M., Meguro, T., Saito, M. & Yamato, I. (1998). Computational observation of an ion permeation through a channel protein. Biosci. Rep. 18, 39-47.
-
(1998)
Biosci. Rep.
, vol.18
, pp. 39-47
-
-
Suenaga, A.1
Komeiji, Y.2
Uebayasi, M.3
Meguro, T.4
Saito, M.5
Yamato, I.6
-
22
-
-
0031860932
-
A molecular dynamics study of the pores formed by Escherichia coli OmpF porin in a fully hydrated palmitoyloleoylphosphatidylcholine bilayer
-
Tieleman, D. & Berendsen, H. (1998). A molecular dynamics study of the pores formed by Escherichia coli OmpF porin in a fully hydrated palmitoyloleoylphosphatidylcholine bilayer. Biophys. J. 74, 2786-2801.
-
(1998)
Biophys. J.
, vol.74
, pp. 2786-2801
-
-
Tieleman, D.1
Berendsen, H.2
-
23
-
-
0035705881
-
Simulation approaches to ion channel structure-function realtionships
-
Tieleman, D., Biggin, P., Smith, G. & Sansom, M. (2001). Simulation approaches to ion channel structure-function realtionships. Quart. Rev. Biophys. 34, 473-561.
-
(2001)
Quart. Rev. Biophys.
, vol.34
, pp. 473-561
-
-
Tieleman, D.1
Biggin, P.2
Smith, G.3
Sansom, M.4
-
24
-
-
0036536998
-
Theoretical and computational models of ion channels
-
Roux, B. (2002). Theoretical and computational models of ion channels. Curr. Opin. Struct. Biol. 12, 182-189.
-
(2002)
Curr. Opin. Struct. Biol.
, vol.12
, pp. 182-189
-
-
Roux, B.1
-
25
-
-
0031870447
-
Study of ionic currents across a model membrane channel using Brownian dynamics
-
Chung, S., Hoyles, M., Allen, T. & Kuyucak, S. (1998). Study of ionic currents across a model membrane channel using Brownian dynamics. Biophys. J. 75, 793-809.
-
(1998)
Biophys. J.
, vol.75
, pp. 793-809
-
-
Chung, S.1
Hoyles, M.2
Allen, T.3
Kuyucak, S.4
-
26
-
-
0032708637
-
Permeation of ions across the potassium channel: Brownian dynamics studies
-
Chung, S., Allen, T., Hoyles, M. & Kuyucak, S. (1999). Permeation of ions across the potassium channel: Brownian dynamics studies. Biophys. J. 77, 2517-2533.
-
(1999)
Biophys. J.
, vol.77
, pp. 2517-2533
-
-
Chung, S.1
Allen, T.2
Hoyles, M.3
Kuyucak, S.4
-
27
-
-
0033884302
-
A grand canonical Monte Carlo-Brownian dynamics algorithm for simulating ion channels
-
Im, W., Seefeld, S. & Roux, B. (2000). A grand canonical Monte Carlo-Brownian dynamics algorithm for simulating ion channels. Biophys. J. 79, 788-801.
-
(2000)
Biophys. J.
, vol.79
, pp. 788-801
-
-
Im, W.1
Seefeld, S.2
Roux, B.3
-
28
-
-
0035132981
-
Mechanisms of permeation and selectivity in calcium channels
-
Corry, B., Allen, T., Kuyucak, S. & Chung, S. (2001). Mechanisms of permeation and selectivity in calcium channels. Biophys. J. 80, 195-214.
-
(2001)
Biophys. J.
, vol.80
, pp. 195-214
-
-
Corry, B.1
Allen, T.2
Kuyucak, S.3
Chung, S.4
-
29
-
-
0035828343
-
Brownian dynamics simulations of ions channels: A general treatment of electrostatic reaction fields for molecular pores of arbitrary geometry
-
Im, W. & Roux, B. (2001). Brownian dynamics simulations of ions channels: a general treatment of electrostatic reaction fields for molecular pores of arbitrary geometry. J. Chem. Phys. 115, 4850-4861.
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 4850-4861
-
-
Im, W.1
Roux, B.2
-
30
-
-
0002121327
-
Stochastic problem in physics and astronomy
-
Chandrasekar, S. (1943). Stochastic problem in physics and astronomy. Rev. Mod. Phys. 15, 1-89.
-
(1943)
Rev. Mod. Phys.
, vol.15
, pp. 1-89
-
-
Chandrasekar, S.1
-
31
-
-
33750652614
-
Brownian dynamics with hydrodynamics interactions
-
Ermak, D. & McCammon, J. (1978). Brownian dynamics with hydrodynamics interactions. J. Chem. Phys. 69, 1352-1360.
-
(1978)
J. Chem. Phys.
, vol.69
, pp. 1352-1360
-
-
Ermak, D.1
McCammon, J.2
-
32
-
-
20644431615
-
Theory of solutions of molecules containing widely separated charges with special application to zwitterions
-
Kirkwood, J. (1934). Theory of solutions of molecules containing widely separated charges with special application to zwitterions. J. Chem. Phys. 2, 351-361.
-
(1934)
J. Chem. Phys.
, vol.2
, pp. 351-361
-
-
Kirkwood, J.1
-
33
-
-
0033019968
-
Statistical mechanical equilibrium theory of selective ion channels
-
Roux, B. (1999). Statistical mechanical equilibrium theory of selective ion channels. Biophys. J. 77, 139-153.
-
(1999)
Biophys. J.
, vol.77
, pp. 139-153
-
-
Roux, B.1
-
34
-
-
0000340656
-
Zur theorie der elektrolyte (1)
-
Onsager, L. (1926). Zur theorie der elektrolyte (1). Phys. Z. 27, 388-392.
-
(1926)
Phys. Z.
, vol.27
, pp. 388-392
-
-
Onsager, L.1
-
35
-
-
0000123176
-
Zur theorie der elektrolyte (2)
-
Onsager, L. (1927). Zur theorie der elektrolyte (2). Phys. Z. 28, 277-298.
-
(1927)
Phys. Z.
, vol.28
, pp. 277-298
-
-
Onsager, L.1
-
36
-
-
0025283002
-
Electrostatic interactions in macromolecules: Theory and applications
-
Sharp, K. & Honig, B. (1990). Electrostatic interactions in macromolecules: theory and applications. Annu. Rev. Biophys. Biophys. Chem. 19, 301-332.
-
(1990)
Annu. Rev. Biophys. Biophys. Chem.
, vol.19
, pp. 301-332
-
-
Sharp, K.1
Honig, B.2
-
37
-
-
0032968133
-
Implicit solvent models
-
Roux, B. & Simonson, T. (1999). Implicit solvent models. Biophys. Chem. 78, 1-20.
-
(1999)
Biophys. Chem.
, vol.78
, pp. 1-20
-
-
Roux, B.1
Simonson, T.2
-
38
-
-
0033032906
-
A lattice relaxation algorithm for three-dimensional Poisson-Nernst-Planck theory with application to ion transport through the gramicidin A channel
-
Kurnikova, M., Coalson, R., Graf, P. & Nitzan, A. (1999). A lattice relaxation algorithm for three-dimensional Poisson-Nernst-Planck theory with application to ion transport through the gramicidin A channel. Biophys. J. 76, 642-656.
-
(1999)
Biophys. J.
, vol.76
, pp. 642-656
-
-
Kurnikova, M.1
Coalson, R.2
Graf, P.3
Nitzan, A.4
-
39
-
-
0002790146
-
Permeation through porin and its mutant G119D
-
Tang, J., Chen, D., Saint, N., Rosenbusch, J. & Eisenberg, R. (1997). Permeation through porin and its mutant G119D. Biophys. J. 72, A108.
-
(1997)
Biophys. J.
, vol.72
-
-
Tang, J.1
Chen, D.2
Saint, N.3
Rosenbusch, J.4
Eisenberg, R.5
-
40
-
-
0033010064
-
Modeling of ion channels
-
Levitt, D. (1999). Modeling of ion channels. J. Gen. Physiol. 113, 789-794.
-
(1999)
J. Gen. Physiol.
, vol.113
, pp. 789-794
-
-
Levitt, D.1
-
41
-
-
0033011168
-
Calcium channel permeation: A field in flux
-
McClesky, E. (1999). Calcium channel permeation: a field in flux. J. Gen. Physiol. 113, 765-772.
-
(1999)
J. Gen. Physiol.
, vol.113
, pp. 765-772
-
-
McClesky, E.1
-
42
-
-
0032970498
-
Ionic hopping defended
-
Miller, C. (1999). Ionic hopping defended. J. Gen. Physiol. 113, 783-787.
-
(1999)
J. Gen. Physiol.
, vol.113
, pp. 783-787
-
-
Miller, C.1
-
43
-
-
0033014096
-
Progress and prospects in permeation
-
Nonner, W., Chen, D. & Eisenberg, B. (1999). Progress and prospects in permeation. J. Gen. Physiol. 113, 773-782.
-
(1999)
J. Gen. Physiol.
, vol.113
, pp. 773-782
-
-
Nonner, W.1
Chen, D.2
Eisenberg, B.3
-
44
-
-
0032845146
-
Theories of ion permeation: A chaser
-
Roux, B. (1999). Theories of ion permeation: a chaser. J. Gen. Physiol. 114, 605-608.
-
(1999)
J. Gen. Physiol.
, vol.114
, pp. 605-608
-
-
Roux, B.1
-
45
-
-
0028000828
-
Electrostatic properties of two porin channels from Escherichia coli
-
Karshikoff, A., Spassov, V., Cowan, S., Ladenstein, R. & Schirmer, T. (1994). Electrostatic properties of two porin channels from Escherichia coli. J. Mol. Biol. 240, 372-384.
-
(1994)
J. Mol. Biol.
, vol.240
, pp. 372-384
-
-
Karshikoff, A.1
Spassov, V.2
Cowan, S.3
Ladenstein, R.4
Schirmer, T.5
-
46
-
-
0033453691
-
Ion channels of biological membranes: Prediction of single channel conductance
-
Ranatunga, K., Adcock, C., Kerr, I., Smith, G. & Sansom, M. (1999). Ion channels of biological membranes: prediction of single channel conductance. Theor. Chem. Accts, 101, 97-102.
-
(1999)
Theor. Chem. Accts
, vol.101
, pp. 97-102
-
-
Ranatunga, K.1
Adcock, C.2
Kerr, I.3
Smith, G.4
Sansom, M.5
-
47
-
-
0033560795
-
Crystal structure and functional characterization of OmpK36, the osmoporin of Klebsiella pneumoniae
-
Dutzler, R., Rummel, G., Alberti, S., Hernandez-Alles, S., Phale, P., Rosenbusch, J. et al. (1999). Crystal structure and functional characterization of OmpK36, the osmoporin of Klebsiella pneumoniae. Structure, 7, 425-434.
-
(1999)
Structure
, vol.7
, pp. 425-434
-
-
Dutzler, R.1
Rummel, G.2
Alberti, S.3
Hernandez-Alles, S.4
Phale, P.5
Rosenbusch, J.6
-
48
-
-
0036566425
-
Alteration of pore properties of Escherichia coli OmpF induced by mutation of key residues in anti-loop
-
Bredin, J., Saint, N., Malléa, M., Dé, E., Molle, G., Pagès, J.-M. & Simonet, V. (2002). Alteration of pore properties of Escherichia coli OmpF induced by mutation of key residues in anti-loop. Biochem. J. 363, 521-528.
-
(2002)
Biochem. J.
, vol.363
, pp. 521-528
-
-
Bredin, J.1
Saint, N.2
Malléa, M.3
Dé, E.4
Molle, G.5
Pagès, J.-M.6
Simonet, V.7
-
50
-
-
85012319658
-
Potential, impedence and rectification in membranes
-
Goldman, D. (1943). Potential, impedence and rectification in membranes. J. Gen. Physiol. 27, 37-60.
-
(1943)
J. Gen. Physiol.
, vol.27
, pp. 37-60
-
-
Goldman, D.1
-
51
-
-
78651026696
-
The effect of sodium ions on the electrical activity of the giant axon of the squid
-
Hodgkin, A. & Katz, B. (1949). The effect of sodium ions on the electrical activity of the giant axon of the squid. J. Physiol. 108, 37-77.
-
(1949)
J. Physiol.
, vol.108
, pp. 37-77
-
-
Hodgkin, A.1
Katz, B.2
-
52
-
-
0000868022
-
Computer simulation of liquid/liquid interfaces. I. Theory and application to octane/water
-
Zhang, Y., Feller, S., Brooks, B. & Pastor, R. (1995). Computer simulation of liquid/liquid interfaces. I. Theory and application to octane/water. J. Chem. Phys. 103, 10252-10266.
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 10252-10266
-
-
Zhang, Y.1
Feller, S.2
Brooks, B.3
Pastor, R.4
-
53
-
-
36449007836
-
Constant pressure molecular dynamics simulation - The Langevin piston method
-
Feller, S., Zhang, Y., Pastor, R. & Brooks, B. (1995). Constant pressure molecular dynamics simulation - the Langevin piston method. J. Chem. Phys. 103, 4613-4621.
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 4613-4621
-
-
Feller, S.1
Zhang, Y.2
Pastor, R.3
Brooks, B.4
-
55
-
-
84986512474
-
CHARMM: A program for macromolecular energy minimization and dynamics calculations
-
Brooks, B., Bruccoleri, R., Olafson, B., States, D., Swaminathan, S. & Karplus, M. (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.1
Bruccoleri, R.2
Olafson, B.3
States, D.4
Swaminathan, S.5
Karplus, M.6
-
56
-
-
0041784950
-
All-atom empirical potential for molecular modeling and dynamics studies of proteins
-
MacKerell, A. J., Bashford, D., Bellot, M., Dunbrack, R., Evanseck, J., Field, M. et al. (1998). All-atom empirical potential for molecular modeling and dynamics studies of proteins. J. Phys. Chem. B, 102, 3586-3616.
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 3586-3616
-
-
MacKerell, A.J.1
Bashford, D.2
Bellot, M.3
Dunbrack, R.4
Evanseck, J.5
Field, M.6
-
57
-
-
0002062192
-
An empirical potential energy function for phospholipids: Criteria for parameters optimization and applications
-
Merz, K. & Roux, B., eds, Birkhauser, Boston, MA
-
Schlenkrich, M., Brickmann, J., MacKerell, A. J. & Karplus, M. (1996). An empirical potential energy function for phospholipids: criteria for parameters optimization and applications. In Biological Membranes. A Molecular Perspective from Computation and Experiment (Merz, K. & Roux, B., eds), pp. 31-81, Birkhauser, Boston, MA.
-
(1996)
Biological Membranes. A Molecular Perspective from Computation and Experiment
, pp. 31-81
-
-
Schlenkrich, M.1
Brickmann, J.2
MacKerell, A.J.3
Karplus, M.4
-
58
-
-
0004016501
-
Comparison of simple potential functions for simulating liquid water
-
Jorgensen, W., Chandrasekhar, J., Madura, J., Impey, R. & Klein, M. (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.1
Chandrasekhar, J.2
Madura, J.3
Impey, R.4
Klein, M.5
-
59
-
-
0001655657
-
Finite representation of an infinite bulk system: Solvent boundary potential for computer simulations
-
Beglov, D. & Roux, B. (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
-
60
-
-
0029731562
-
Valence selectivity of the gramicidin channel: A molecular dynamics free energy perturbation study
-
Roux, B. (1996). Valence selectivity of the gramicidin channel: a molecular dynamics free energy perturbation study. Biophys. J. 71, 3177-3185.
-
(1996)
Biophys. J.
, vol.71
, pp. 3177-3185
-
-
Roux, B.1
-
61
-
-
33646940952
-
Numerical integration of the Cartesian equation of motions of a system with constraints: Molecular dynamics of n-alkanes
-
Ryckaert, J., Ciccotti, G. & Berendsen, H. (1977). Numerical integration of the Cartesian equation of motions of a system with constraints: molecular dynamics of n-alkanes. J. Comput. Chem. 23, 327-341.
-
(1977)
J. Comput. Chem.
, vol.23
, pp. 327-341
-
-
Ryckaert, J.1
Ciccotti, G.2
Berendsen, H.3
-
62
-
-
33645961739
-
A smooth particle mesh Ewald method
-
Essmann, U., Perera, L., Berkowitz, M., Darden, T., Lee, H. & Pedersen, L. (1995). A smooth particle mesh Ewald method. J. Chem. Phys. 103, 8577-8593.
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 8577-8593
-
-
Essmann, U.1
Perera, L.2
Berkowitz, M.3
Darden, T.4
Lee, H.5
Pedersen, L.6
-
63
-
-
84986534166
-
New spherical-cutoff methods for long-range forces in macromolecular simulation
-
Steinbach, P. & Brooks, B. (1994). New spherical-cutoff methods for long-range forces in macromolecular simulation. J. Comput. Chem. 15, 667-683.
-
(1994)
J. Comput. Chem.
, vol.15
, pp. 667-683
-
-
Steinbach, P.1
Brooks, B.2
-
64
-
-
0030735981
-
The influence of the membrane potential on the free energy of an intrinsic protein
-
Roux, B. (1997). The influence of the membrane potential on the free energy of an intrinsic protein. Biophys. J. 73, 2980-2989.
-
(1997)
Biophys. J.
, vol.73
, pp. 2980-2989
-
-
Roux, B.1
-
65
-
-
36849103375
-
Study of a refined model for aqueous 1-1 electrolytes
-
Ramanathan, P. & Friedman, H. (1971). Study of a refined model for aqueous 1-1 electrolytes. J. Chem. Phys. 54, 1086-1099.
-
(1971)
J. Chem. Phys.
, vol.54
, pp. 1086-1099
-
-
Ramanathan, P.1
Friedman, H.2
-
66
-
-
36749114960
-
A computer simulation of charged particles in solution. I. Technique and equilibrium properties
-
Ermak, D. (1975). A computer simulation of charged particles in solution. I. Technique and equilibrium properties. J. Chem. Phys. 62, 4189-4196.
-
(1975)
J. Chem. Phys.
, vol.62
, pp. 4189-4196
-
-
Ermak, D.1
-
68
-
-
0032615301
-
Transport coefficients of electrolyte solutions from smart Brownian dynamics simulations
-
Jardat, M., Bernard, O., Turq, P. & Kneller, G. (1999). Transport coefficients of electrolyte solutions from smart Brownian dynamics simulations. J. Chem. Phys. 110, 7993-7999.
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 7993-7999
-
-
Jardat, M.1
Bernard, O.2
Turq, P.3
Kneller, G.4
-
69
-
-
36549095343
-
Alkali halides in water: Ion-solvent and ion-ion potential of mean force at infinite dilution
-
Pettitt, B. & Rossky, P. (1986). Alkali halides in water: ion-solvent and ion-ion potential of mean force at infinite dilution. J. Chem. Phys. 84, 5836-5844.
-
(1986)
J. Chem. Phys.
, vol.84
, pp. 5836-5844
-
-
Pettitt, B.1
Rossky, P.2
-
70
-
-
0000226639
-
Monte Carlo simulation of the structural properties of concentrated aqueous alkali halide solutions at 25° using a simple civilized model
-
Llano-Restrepo, M. & Chapman, W. (1994). Monte Carlo simulation of the structural properties of concentrated aqueous alkali halide solutions at 25° using a simple civilized model. J. Chem. Phys. 100, 8321-8339.
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 8321-8339
-
-
Llano-Restrepo, M.1
Chapman, W.2
-
71
-
-
26644438864
-
Potential of mean force by constrained molecular dynamics: A sodium chloride ion-pair in water
-
Guàrdia, E. & Pardró, J. (1991). Potential of mean force by constrained molecular dynamics: a sodium chloride ion-pair in water. Chem. Phys. 155, 187-195.
-
(1991)
Chem. Phys.
, vol.155
, pp. 187-195
-
-
Guàrdia, E.1
Pardró, J.2
-
72
-
-
0031167555
-
Atomic radii for continuum electrostatics calculations based on molecular dynamics free energy simulations
-
Nina, M., Beglov, D. & Roux, B. (1997). Atomic radii for continuum electrostatics calculations based on molecular dynamics free energy simulations. J. Phys. Chem. B, 101, 5239-5248.
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 5239-5248
-
-
Nina, M.1
Beglov, D.2
Roux, B.3
-
73
-
-
0032096837
-
Continuum solvation model: Electrostatic forces from numerical solutions to the Poisson-Bolztmann equation
-
Im, W., Beglov, D. & Roux, B. (1998). Continuum solvation model: electrostatic forces from numerical solutions to the Poisson-Bolztmann equation. Comput. Phys. Commun. 111, 59-75.
-
(1998)
Comput. Phys. Commun.
, vol.111
, pp. 59-75
-
-
Im, W.1
Beglov, D.2
Roux, B.3
-
74
-
-
0035249196
-
Generalized solvent boundary potential for computer simulations
-
Im, W., Bernèche, S. & Roux, B. (2001). Generalized solvent boundary potential for computer simulations. J. Chem. Phys. 114, 2924-2937.
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 2924-2937
-
-
Im, W.1
Bernèche, S.2
Roux, B.3
-
75
-
-
0027466002
-
The nature of ion and water barrier crossing in a simulated ion channel
-
Chiu, S., Novotny, J. & Jakobsson, E. (1993). The nature of ion and water barrier crossing in a simulated ion channel. Biophys. J. 64, 98-109.
-
(1993)
Biophys. J.
, vol.64
, pp. 98-109
-
-
Chiu, S.1
Novotny, J.2
Jakobsson, E.3
-
76
-
-
0029833224
-
Boundary conditions for single-ion diffusion
-
McGill, P. & Schumaker, M. (1996). Boundary conditions for single-ion diffusion. Biophys. J. 71, 1723-1742.
-
(1996)
Biophys. J.
, vol.71
, pp. 1723-1742
-
-
McGill, P.1
Schumaker, M.2
-
78
-
-
0033931747
-
Molecular dynamics estimates of ion diffusion in model hydrophobic and KCSA potassium channels
-
Allen, T., Kuyucak, S. & Chung, S. (2000). Molecular dynamics estimates of ion diffusion in model hydrophobic and KCSA potassium channels. Biophys. Chem. 86, 1-14.
-
(2000)
Biophys. Chem.
, vol.86
, pp. 1-14
-
-
Allen, T.1
Kuyucak, S.2
Chung, S.3
-
79
-
-
0043239420
-
Three-dimensional Poisson-Nernst-Planck theory studies: Influence of membrane electrostatics on gramicidin A channel conductane
-
Cardenas, A., Coalson, R. & Kurnikova, M. (2000). Three-dimensional Poisson-Nernst-Planck theory studies: influence of membrane electrostatics on gramicidin A channel conductane. Biophys. J. 79, 80-93.
-
(2000)
Biophys. J.
, vol.79
, pp. 80-93
-
-
Cardenas, A.1
Coalson, R.2
Kurnikova, M.3
-
80
-
-
0020475509
-
Calculation of the electric potential in the active site cleft due to alpha-helix dipoles
-
Warwicker, J. & Watson, H. (1982). Calculation of the electric potential in the active site cleft due to alpha-helix dipoles. J. Mol. Biol. 157, 671-679.
-
(1982)
J. Mol. Biol.
, vol.157
, pp. 671-679
-
-
Warwicker, J.1
Watson, H.2
-
81
-
-
0022964504
-
Focusing of electric fields in the active site of Cu-Zn superoxide dismutase: Effects of ionic strength and amino-acid modification
-
Klapper, I., Hagstrom, R., Fine, R., Sharp, K. & Honig, B. (1986). Focusing of electric fields in the active site of Cu-Zn superoxide dismutase: effects of ionic strength and amino-acid modification. Proteins: Struct. Funct. Genet. 1, 47-59.
-
(1986)
Proteins: Struct. Funct. Genet.
, vol.1
, pp. 47-59
-
-
Klapper, I.1
Hagstrom, R.2
Fine, R.3
Sharp, K.4
Honig, B.5
-
82
-
-
84986486656
-
A rapid finite difference algorithm, utilizing successive over-relaxation to solve the Poisson-Boltzmann equation
-
Nicholls, A. & Honig, B. (1991). A rapid finite difference algorithm, utilizing successive over-relaxation to solve the Poisson-Boltzmann equation. J. Comput. Chem. 12, 435-445.
-
(1991)
J. Comput. Chem.
, vol.12
, pp. 435-445
-
-
Nicholls, A.1
Honig, B.2
|