-
3
-
-
0037122805
-
X-ray structure of a CIC chloride channel at 3.0 Å reveals the molecular basis of anion selectivity
-
R. Dutzler, E.B. Campbell, M. Cadene, B.T. Chait, and R. Mackinnon X-ray structure of a CIC chloride channel at 3.0 Å reveals the molecular basis of anion selectivity Nature 415 2002 287 294
-
(2002)
Nature
, vol.415
, pp. 287-294
-
-
Dutzler, R.1
Campbell, E.B.2
Cadene, M.3
Chait, B.T.4
MacKinnon, R.5
-
5
-
-
36949083936
-
Coupling of phosphorylation to electron and hydrogen transfer by a chemi-osmotic type of mechanism
-
P. Mitchell Coupling of phosphorylation to electron and hydrogen transfer by a chemi-osmotic type of mechanism Nature 191 1961 144 148
-
(1961)
Nature
, vol.191
, pp. 144-148
-
-
Mitchell, P.1
-
6
-
-
0033536594
-
Structural changes in bacteriorhodopsin during ion transport at 2 Å resolution
-
H. Luecke, B. Schobert, H.T. Richter, J.-P. Cartailler, and J.K. Lanyi Structural changes in bacteriorhodopsin during ion transport at 2 Å resolution Science 286 1999 255 260
-
(1999)
Science
, vol.286
, pp. 255-260
-
-
Luecke, H.1
Schobert, B.2
Richter, H.T.3
Cartailler, J.-P.4
Lanyi, J.K.5
-
7
-
-
0032437382
-
Bacteriorhodopsin
-
J.K. Lanyi Bacteriorhodopsin Int. Rev. Cytol. 187 1999 161 202
-
(1999)
Int. Rev. Cytol.
, vol.187
, pp. 161-202
-
-
Lanyi, J.K.1
-
9
-
-
0000918863
-
High-resolution refinement of a solid-state NMR-derived structure of gramicidin a in a lipid bilayer environment
-
R.R. Ketchem, B. Roux, and T.A. Cross High-resolution refinement of a solid-state NMR-derived structure of gramicidin A in a lipid bilayer environment Structure 5 1997 11655 11669
-
(1997)
Structure
, vol.5
, pp. 11655-11669
-
-
Ketchem, R.R.1
Roux, B.2
Cross, T.A.3
-
10
-
-
0036536998
-
Theoretical and computational models of ion channels
-
B. Roux Theoretical and computational models of ion channels Curr. Opin. Struct. Biol. 12 2002 182 189
-
(2002)
Curr. Opin. Struct. Biol.
, vol.12
, pp. 182-189
-
-
Roux, B.1
-
11
-
-
0033525064
-
Cation transport: An example of structural based selectivity
-
F. Tian, and T.A. Cross Cation transport: an example of structural based selectivity J. Mol. Biol. 285 1999 1993 2003
-
(1999)
J. Mol. Biol.
, vol.285
, pp. 1993-2003
-
-
Tian, F.1
Cross, T.A.2
-
12
-
-
0036280795
-
Computational studies of the gramicidin channel
-
B. Roux Computational studies of the gramicidin channel Accts Chem. Res. 35 2002 366 375
-
(2002)
Accts Chem. Res.
, vol.35
, pp. 366-375
-
-
Roux, B.1
-
13
-
-
0033516590
-
+ channel: Electrostatic stabilization of monovalent cations
-
+ channel: electrostatic stabilization of monovalent cations Science 285 1999 100 102
-
(1999)
Science
, vol.285
, pp. 100-102
-
-
Roux, B.1
MacKinnon, R.2
-
14
-
-
0035997479
-
The role of Trp side chains in tuning single proton conduction through gramicidin channels
-
J.A. Gowen, J.C. Markham, S.E. Morrison, T.A. Cross, D.D. Busath, E.J. Mapes, and M.F. Schumaker The role of Trp side chains in tuning single proton conduction through gramicidin channels Biophys. J. 83 2002 880 898
-
(2002)
Biophys. J.
, vol.83
, pp. 880-898
-
-
Gowen, J.A.1
Markham, J.C.2
Morrison, S.E.3
Cross, T.A.4
Busath, D.D.5
Mapes, E.J.6
Schumaker, M.F.7
-
15
-
-
0033580270
-
The protean proton in water
-
J.T. Hynes The protean proton in water Nature 397 1999 565 566
-
(1999)
Nature
, vol.397
, pp. 565-566
-
-
Hynes, J.T.1
-
16
-
-
0542436236
-
Ab initio molecular dynamics simulation of the solvation and transport of H3O+ and OH- ions in water
-
M. Tuckerman, K. Laasonen, M. Sprik, and M. Parrinello Ab initio molecular dynamics simulation of the solvation and transport of H3O+ and OH- ions in water J. Phys. Chem. 99 1995 5749 5752
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 5749-5752
-
-
Tuckerman, M.1
Laasonen, K.2
Sprik, M.3
Parrinello, M.4
-
17
-
-
0347924514
-
Transport and spectroscopy of the hydrated proton: A molecular dynamics study
-
R. Vuilleumier, and D. Borgis Transport and spectroscopy of the hydrated proton: a molecular dynamics study J. Chem. Phys. 111 1999 4251 4266
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 4251-4266
-
-
Vuilleumier, R.1
Borgis, D.2
-
18
-
-
0001213767
-
The computer simulation of proton transport in water
-
U.W. Schmitt, and G.A. Voth The computer simulation of proton transport in water J. Chem. Phys. 111 1999 9361 9381
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 9361-9381
-
-
Schmitt, U.W.1
Voth, G.A.2
-
20
-
-
0000214894
-
Quantum effects on the structure and energy of a protonated linear chain of hydrogen-bonded water molecules
-
R. Pomès, and B. Roux Quantum effects on the structure and energy of a protonated linear chain of hydrogen-bonded water molecules Chem. Phys. Letters 234 1995 416 424
-
(1995)
Chem. Phys. Letters
, vol.234
, pp. 416-424
-
-
Pomès, R.1
Roux, B.2
-
21
-
-
0030011088
-
+ translocation along the single-file water chain in the gramicidin channel
-
+ translocation along the single-file water chain in the gramicidin channel Biophys. J. 71 1996 19 39
-
(1996)
Biophys. J.
, vol.71
, pp. 19-39
-
-
Pomès, R.1
Roux, B.2
-
22
-
-
0031862465
-
+ conduction along hydrogen-bonded chains of water molecules
-
+ conduction along hydrogen-bonded chains of water molecules Biophys. J. 75 1998 33 40
-
(1998)
Biophys. J.
, vol.75
, pp. 33-40
-
-
Pomès, R.1
Roux, B.2
-
23
-
-
0001557630
-
Quantum nuclear ab initio molecular dynamics study of water wires
-
H.S. Mei, M.E. Tuckerman, D.E. Sagnella, and M.L. Klein Quantum nuclear ab initio molecular dynamics study of water wires J. Phys. Chem. B 102 1998 10446 10458
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 10446-10458
-
-
Mei, H.S.1
Tuckerman, M.E.2
Sagnella, D.E.3
Klein, M.L.4
-
24
-
-
0035070279
-
The formation and dynamics of proton wires in channel environments
-
M.L. Brewer, U.W. Schmitt, and G.A. Voth The formation and dynamics of proton wires in channel environments Biophys. J. 80 2001 1691 1702
-
(2001)
Biophys. J.
, vol.80
, pp. 1691-1702
-
-
Brewer, M.L.1
Schmitt, U.W.2
Voth, G.A.3
-
25
-
-
17444439064
-
Proton transport through water-filled carbon nanotubes
-
C. Dellago, M.M. Naor, and G. Hummer Proton transport through water-filled carbon nanotubes Phys. Rev. Letters 90 2003 105902/1 105902/4
-
(2003)
Phys. Rev. Letters
, vol.90
-
-
Dellago, C.1
Naor, M.M.2
Hummer, G.3
-
26
-
-
0036225143
-
+ conduction in the single-file water chain of the gramicidin channel
-
+ conduction in the single-file water chain of the gramicidin channel Biophys. J. 82 2002 2304 2316
-
(2002)
Biophys. J.
, vol.82
, pp. 2304-2316
-
-
Pomès, R.1
Roux, B.2
-
27
-
-
0242490603
-
Functional dynamics of ion channels: Modulation of proton movement by conformational switches
-
C.-H. Yu, and R. Pomès Functional dynamics of ion channels: modulation of proton movement by conformational switches J. Am. Chem. Soc. 125 2003 13890 13894
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 13890-13894
-
-
Yu, C.-H.1
Pomès, R.2
-
28
-
-
0345613372
-
Molecular mechanisms for proton transport in membranes
-
J.F. Nagle, and H.J. Morowitz Molecular mechanisms for proton transport in membranes Proc. Natl Acad. Sci. USA 75 1978 298 302
-
(1978)
Proc. Natl Acad. Sci. USA
, vol.75
, pp. 298-302
-
-
Nagle, J.F.1
Morowitz, H.J.2
-
30
-
-
0033446707
-
Aquaporins: Phylogeny, structure and physiology of water channels
-
J.B. Heymann, and A. Engel Aquaporins: phylogeny, structure and physiology of water channels News Physiol. Sci. 14 1999 187 194
-
(1999)
News Physiol. Sci.
, vol.14
, pp. 187-194
-
-
Heymann, J.B.1
Engel, A.2
-
31
-
-
0036667729
-
Structure and function of water channels
-
Y. Fujiyoshi, K. Mitsuoka, B.L. de Groot, A. Philippsen, H. Grubmüller, P. Agre, and A. Engel Structure and function of water channels Curr. Opin. Struct. Biol. 12 2002 509 515
-
(2002)
Curr. Opin. Struct. Biol.
, vol.12
, pp. 509-515
-
-
Fujiyoshi, Y.1
Mitsuoka, K.2
De Groot, B.L.3
Philippsen, A.4
Grubmüller, H.5
Agre, P.6
Engel, A.7
-
32
-
-
0242573122
-
Aquaporin water channels: Molecular mechanism for human diseases
-
P. Agre, and D. Kozono Aquaporin water channels: molecular mechanism for human diseases FEBS Letters 555 2003 72 78
-
(2003)
FEBS Letters
, vol.555
, pp. 72-78
-
-
Agre, P.1
Kozono, D.2
-
33
-
-
0034609808
-
Structural determinants of water permeation through aquaporin-1
-
K. Murata, K. Mitsuoka, T. Hirai, P. Walz, J.B. Agre, and A. Heymann Structural determinants of water permeation through aquaporin-1 Nature 407 2000 599 605
-
(2000)
Nature
, vol.407
, pp. 599-605
-
-
Murata, K.1
Mitsuoka, K.2
Hirai, T.3
Walz, P.4
Agre, J.B.5
Heymann, A.6
-
34
-
-
0035924329
-
Structural basis of water-specific transport through the AQP1 water channel
-
H. Sui, B.G. Han, J.K. Lee, P. Walian, and B.K. Jap Structural basis of water-specific transport through the AQP1 water channel Nature 414 2001 872 878
-
(2001)
Nature
, vol.414
, pp. 872-878
-
-
Sui, H.1
Han, B.G.2
Lee, J.K.3
Walian, P.4
Jap, B.K.5
-
35
-
-
0033761347
-
The structure of a glycerol-conducting channel reveals the basis for its selectivity
-
D. Fu, A. Libson, L.J. Miercke, C. Weitzman, P. Nollert, J. Krucinski, and R.M. Stroud The structure of a glycerol-conducting channel reveals the basis for its selectivity Science 290 2000 481 486
-
(2000)
Science
, vol.290
, pp. 481-486
-
-
Fu, D.1
Libson, A.2
Miercke, L.J.3
Weitzman, C.4
Nollert, P.5
Krucinski, J.6
Stroud, R.M.7
-
36
-
-
0842313156
-
Architecture and selectivity in aquaporins 2.5 Å X-ray structure of aquaporin
-
D.M. Savage, P.F. Egea, Y. Robles-Colmenares, J.D. O'Connell III, and R.M. Stroud Architecture and selectivity in aquaporins 2.5 Å X-ray structure of aquaporin Z. PLoS Biol. 1 2003 334 340
-
(2003)
Z. PLoS Biol.
, vol.1
, pp. 334-340
-
-
Savage, D.M.1
Egea, P.F.2
Robles-Colmenares, Y.3
O'Connell III, J.D.4
Stroud, R.M.5
-
37
-
-
0035861454
-
Water permeation across biological membranes: Mechanism and dynamics of aquaporin-1 and GlpF
-
B.L. de Groot, and H. Grubmüller Water permeation across biological membranes: mechanism and dynamics of aquaporin-1 and GlpF Science 294 2001 2353 2357
-
(2001)
Science
, vol.294
, pp. 2353-2357
-
-
De Groot, B.L.1
Grubmüller, H.2
-
38
-
-
0037134267
-
Control of the selectivity of the aquaporin water channel family by global orientational tuning
-
E. Tajkhorshid, P. Nollert, M. Jensen, J.W. Miercke, J.L. O'Connell, R.M. Stroud, and K. Schulten Control of the selectivity of the aquaporin water channel family by global orientational tuning Science 296 2002 525 530
-
(2002)
Science
, vol.296
, pp. 525-530
-
-
Tajkhorshid, E.1
Nollert, P.2
Jensen, M.3
Miercke, J.W.4
O'Connell, J.L.5
Stroud, R.M.6
Schulten, K.7
-
39
-
-
0242269040
-
Electrostatic tuning of permeation and selectivity in aquaporin water channels
-
M.Ø. Jensen, E. Tajkhorshid, and K. Schulten Electrostatic tuning of permeation and selectivity in aquaporin water channels Biophys. J. 85 2003 2884 2899
-
(2003)
Biophys. J.
, vol.85
, pp. 2884-2899
-
-
Jensen M.Ø1
Tajkhorshid, E.2
Schulten, K.3
-
40
-
-
0141534474
-
The mechanism of proton exclusion in the aquaporin-1 water channel
-
B.L. de Groot, T. Frigato, V. Helms, and H. Grubmüller The mechanism of proton exclusion in the aquaporin-1 water channel J. Mol. Biol. 333 2003 279 293
-
(2003)
J. Mol. Biol.
, vol.333
, pp. 279-293
-
-
De Groot, B.L.1
Frigato, T.2
Helms, V.3
Grubmüller, H.4
-
41
-
-
0344825877
-
What really prevents proton transport through aquaporin? Charge self-energy versus proton wire proposals
-
A. Burykin, and A. Warshel What really prevents proton transport through aquaporin? Charge self-energy versus proton wire proposals Biophys. J. 85 2003 3696 3706
-
(2003)
Biophys. J.
, vol.85
, pp. 3696-3706
-
-
Burykin, A.1
Warshel, A.2
-
44
-
-
0039179572
-
Ion channels, permeation, and electrostatics: Insight into the function of KcsA
-
B. Roux, S. Bernèche, and W. Im Ion channels, permeation, and electrostatics: insight into the function of KcsA Biochemistry 39 2000 13295 13306
-
(2000)
Biochemistry
, vol.39
, pp. 13295-13306
-
-
Roux, B.1
Bernèche, S.2
Im, W.3
-
45
-
-
0014481138
-
Energy of an ion crossing a low dielectric membrane: Solutions to four relevant electrostatic problems
-
V.A. Parsegian Energy of an ion crossing a low dielectric membrane: solutions to four relevant electrostatic problems Nature 221 1969 844 846
-
(1969)
Nature
, vol.221
, pp. 844-846
-
-
Parsegian, V.A.1
-
46
-
-
0033037793
-
Simulation study of gramicidin/lipid bilayer system in excess water and lipid. II. Rates and mechanism of water transport
-
S.W. Chiu, S. Subramaniam, and E. Jakobsson Simulation study of gramicidin/lipid bilayer system in excess water and lipid. II. Rates and mechanism of water transport Biophys. J. 76 1999 1939 1950
-
(1999)
Biophys. J.
, vol.76
, pp. 1939-1950
-
-
Chiu, S.W.1
Subramaniam, S.2
Jakobsson, E.3
-
47
-
-
2542437774
-
Electrostatics of ion stabilization in a ClC chloride channel homologue from Escherichia coli
-
J.D. Faraldo-Gomez, and B. Roux Electrostatics of ion stabilization in a ClC chloride channel homologue from Escherichia coli J. Mol. Biol. 339 2004 981 1000
-
(2004)
J. Mol. Biol.
, vol.339
, pp. 981-1000
-
-
Faraldo-Gomez, J.D.1
Roux, B.2
-
48
-
-
0345413353
-
Why can't ions move through water channels?
-
B. Eisenberg Why can't ions move through water channels? Biophys. J. 85 2003 3427 3428
-
(2003)
Biophys. J.
, vol.85
, pp. 3427-3428
-
-
Eisenberg, B.1
-
49
-
-
2342460436
-
Bacteriorhodopsin
-
J.K. Lanyi Bacteriorhodopsin Annu. Rev. Physiol. 66 2004 665 688
-
(2004)
Annu. Rev. Physiol.
, vol.66
, pp. 665-688
-
-
Lanyi, J.K.1
-
50
-
-
0042386423
-
Affinity changes driving unidirectional proton transport in the bacteriorhodopsin photocycle
-
A. Onufriev, A. Smondyrev, and D. Bashford Affinity changes driving unidirectional proton transport in the bacteriorhodopsin photocycle J. Mol. Biol. 332 2003 1183 1193
-
(2003)
J. Mol. Biol.
, vol.332
, pp. 1183-1193
-
-
Onufriev, A.1
Smondyrev, A.2
Bashford, D.3
-
51
-
-
3242705270
-
Relay and blockage or protons in water chains
-
R. Pomès, and C.-H. Yu Relay and blockage or protons in water chains Frontiers Biosci. 8 2003 d1288 d1297
-
(2003)
Frontiers Biosci.
, vol.8
-
-
Pomès, R.1
Yu, C.-H.2
-
52
-
-
84986512474
-
CHARMM: A program for macromolecular energy minimization and dynamics calculations
-
B.R. Brooks, R.E. Bruccoleri, B.D. Olafson, D.J. States, S. Swaminathan, and M. Karplus CHARMM: a program for macromolecular energy minimization and dynamics calculations J. Comput. Chem. 4 1983 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
-
53
-
-
0041784950
-
All-atom empirical potential for molecular modeling and dynamics studies of proteins
-
A.D. MacKerell Jr, D. Bashford, M. Bellott, R.L. Dunbrack Jr, J.D. Evanseck, and M.J. Field All-atom empirical potential for molecular modeling and dynamics studies of proteins J. Phys. Chem. B 102 1998 3586 3616
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 3586-3616
-
-
MacKerell Jr., A.D.1
Bashford, D.2
Bellott, M.3
Dunbrack Jr., R.L.4
Evanseck, J.D.5
Field, M.J.6
-
54
-
-
0004016501
-
Comparison of simple potential functions for simulating liquid water
-
W.L. Jorgensen, J. Chandrasekhar, J.D. Madura, R.W. Impey, and M.L. Klein Comparison of simple potential functions for simulating liquid water J. Chem. Phys. 79 1983 926 935
-
(1983)
J. Chem. Phys.
, vol.79
, pp. 926-935
-
-
Jorgensen, W.L.1
Chandrasekhar, J.2
Madura, J.D.3
Impey, R.W.4
Klein, M.L.5
-
55
-
-
36749115718
-
Polarization model for water and its ionic dissociation products
-
F.H. Stillinger, and C.W. David Polarization model for water and its ionic dissociation products J. Chem. Phys. 69 1978 1473 1484
-
(1978)
J. Chem. Phys.
, vol.69
, pp. 1473-1484
-
-
Stillinger, F.H.1
David, C.W.2
-
56
-
-
0001296204
-
Dynamics and ensemble averages for the polarization models of molecular interactions
-
F.H. Stillinger Dynamics and ensemble averages for the polarization models of molecular interactions J. Chem. Phys. 71 1979 1647 1651
-
(1979)
J. Chem. Phys.
, vol.71
, pp. 1647-1651
-
-
Stillinger, F.H.1
-
58
-
-
4244070920
-
The vibrational spectrum of the water dimer: Some model based predictions
-
M.J. Wójcik, and S.A. Rice The vibrational spectrum of the water dimer: some model based predictions J. Chem. Phys. 84 1986 3042 3048
-
(1986)
J. Chem. Phys.
, vol.84
, pp. 3042-3048
-
-
Wójcik, M.J.1
Rice, S.A.2
-
59
-
-
0039189524
-
Dynamics of proton attachment to water cluster: Proton transfer, evaporation, and relaxation
-
C. Kobayashi, K. Iwahashi, S. Saito, and I. Ohmine Dynamics of proton attachment to water cluster: proton transfer, evaporation, and relaxation J. Chem. Phys. 105 1996 6358 6366
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 6358-6366
-
-
Kobayashi, C.1
Iwahashi, K.2
Saito, S.3
Ohmine, I.4
-
60
-
-
0000709036
-
Potential models for simulations of the solvated proton in water
-
L. Ojamäe, I. Shavitt, and S.J. Singer Potential models for simulations of the solvated proton in water J. Chem. Phys. 109 1998 5547 5564
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 5547-5564
-
-
Ojamäe, L.1
Shavitt, I.2
Singer, S.J.3
-
62
-
-
11744276220
-
Mixed quantum/classical dynamics of hydrogen transfer reactions
-
S. Hammes-Schiffer Mixed quantum/classical dynamics of hydrogen transfer reactions J. Phys. Chem. A 102 1998 10443 10454
-
(1998)
J. Phys. Chem. a
, vol.102
, pp. 10443-10454
-
-
Hammes-Schiffer, S.1
-
63
-
-
0034300544
-
Fourier grid Hamiltonian multi-configurational self-consistent-field: A method to calculate multidimensional hydrogen vibrational wavefunctions
-
S.P. Webb, and S. Hammes-Schiffer Fourier grid Hamiltonian multi-configurational self-consistent-field: a method to calculate multidimensional hydrogen vibrational wavefunctions J. Chem. Phys. 113 2000 5214 5227
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 5214-5227
-
-
Webb, S.P.1
Hammes-Schiffer, S.2
-
64
-
-
0033638375
-
A combined molecular dynamics diffusion model of single proton conduction through gramicidin
-
M.F. Schumaker, R. Pomès, and B. Roux A combined molecular dynamics diffusion model of single proton conduction through gramicidin Biophys. J. 79 2000 2840 2857
-
(2000)
Biophys. J.
, vol.79
, pp. 2840-2857
-
-
Schumaker, M.F.1
Pomès, R.2
Roux, B.3
-
65
-
-
0035132857
-
Framework model for single proton conduction through gramicidin
-
M.F. Schumaker, R. Pomès, and B. Roux Framework model for single proton conduction through gramicidin Biophys. J. 80 2001 12 30
-
(2001)
Biophys. J.
, vol.80
, pp. 12-30
-
-
Schumaker, M.F.1
Pomès, R.2
Roux, B.3
-
66
-
-
0036221414
-
Thermodynamic view of activation energies of proton transfer in various gramicidin a channels
-
A. Chernyshev, and S. Cukierman Thermodynamic view of activation energies of proton transfer in various gramicidin A channels Biophys. J. 82 2002 182 192
-
(2002)
Biophys. J.
, vol.82
, pp. 182-192
-
-
Chernyshev, A.1
Cukierman, S.2
-
67
-
-
0043141259
-
An empirical valence bond approach for comparing reactions in solutions and in enzymes
-
A.M. Warshel, and R.M. Weiss An empirical valence bond approach for comparing reactions in solutions and in enzymes J. Am. Chem. Soc. 102 1980 6218 6226
-
(1980)
J. Am. Chem. Soc.
, vol.102
, pp. 6218-6226
-
-
Warshel, A.M.1
Weiss, R.M.2
-
69
-
-
0037159065
-
A second generation multistate empirical valence bond model for proton transport in aqueous systems
-
T.J.F. Day, A.V. Soudackov, M. Čuma, U.W. Schmitt, and G.A. Voth A second generation multistate empirical valence bond model for proton transport in aqueous systems J. Chem. Phys. 117 2002 5839 5849
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 5839-5849
-
-
Day, T.J.F.1
Soudackov, A.V.2
Čuma, M.3
Schmitt, U.W.4
Voth, G.A.5
-
70
-
-
16444385400
-
Monte-Carlo free energy estimates using non-Boltzmann sampling - Application to subcritical Lennard-Jones fluid
-
G.M. Torrie, and J.P. Valleau Monte-Carlo free energy estimates using non-Boltzmann sampling - application to subcritical Lennard-Jones fluid Chem. Phys. Letters 28 1974 578 581
-
(1974)
Chem. Phys. Letters
, vol.28
, pp. 578-581
-
-
Torrie, G.M.1
Valleau, J.P.2
-
71
-
-
0342929614
-
Non-physical sampling distributions in Monte-Carlo free energy estimation: Umbrella Sampling
-
G.M. Torrie, and J.P. Valleau Non-physical sampling distributions in Monte-Carlo free energy estimation: umbrella Sampling J. Comput. Phys. 23 1977 187 199
-
(1977)
J. Comput. Phys.
, vol.23
, pp. 187-199
-
-
Torrie, G.M.1
Valleau, J.P.2
-
72
-
-
84986519238
-
The weighted histogram analysis method for free-energy calculations in biomolecules. 1. The method
-
S. Kumar, D. Bouzida, R.H. Swendsen, P.A. Kollman, and J.M. Rosenberg The weighted histogram analysis method for free-energy calculations in biomolecules. 1. The method J. Comput. Chem. 13 1992 1011 1021
-
(1992)
J. Comput. Chem.
, vol.13
, pp. 1011-1021
-
-
Kumar, S.1
Bouzida, D.2
Swendsen, R.H.3
Kollman, P.A.4
Rosenberg, J.M.5
-
73
-
-
0029633155
-
The calculation of the potential of mean force using computer simulations
-
B. Roux The calculation of the potential of mean force using computer simulations Comput. Phys. Commun. 91 1995 275 282
-
(1995)
Comput. Phys. Commun.
, vol.91
, pp. 275-282
-
-
Roux, B.1
-
74
-
-
0021476470
-
Calculations of electrostatic interactions in biological systems and in solutions
-
A. Warshel, and S.T. Russell Calculations of electrostatic interactions in biological systems and in solutions Quart. Rev. Biophys. 17 1984 283 422
-
(1984)
Quart. Rev. Biophys.
, vol.17
, pp. 283-422
-
-
Warshel, A.1
Russell, S.T.2
-
75
-
-
0022964504
-
Focusing of electric fields in the active site of Cu-Zn superoxide dismutase: Effects of ionic strength and amino-acid modification
-
I. Klapper, R. Hagstrom, R. Fine, K. Sharp, and B. Honig 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 1986 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
-
76
-
-
4243463817
-
Electrostatics in biomolecular structure and dynamics
-
M.E. Davis, and J.A. McCammon Electrostatics in biomolecular structure and dynamics Chem. Rev. 90 1990 509 521
-
(1990)
Chem. Rev.
, vol.90
, pp. 509-521
-
-
Davis, M.E.1
McCammon, J.A.2
-
77
-
-
0026011790
-
General continuum theory for a multiion channel
-
D. Levitt General continuum theory for a multiion channel Biophys. J. 59 1991 271 277
-
(1991)
Biophys. J.
, vol.59
, pp. 271-277
-
-
Levitt, D.1
-
78
-
-
0029016182
-
Classical electrostatics in biology and chemistry
-
B. Honig, and A. Nichols Classical electrostatics in biology and chemistry Science 268 1995 1144 1149
-
(1995)
Science
, vol.268
, pp. 1144-1149
-
-
Honig, B.1
Nichols, A.2
-
79
-
-
0032096837
-
Continuum solvation model: Electrostatic forces from numerical solutions to the Poisson-Boltzmann equation
-
W. Im, D. Beglov, and B. Roux Continuum solvation model: electrostatic forces from numerical solutions to the Poisson-Boltzmann equation Comput. Phys. Commun. 111 1998 59 75
-
(1998)
Comput. Phys. Commun.
, vol.111
, pp. 59-75
-
-
Im, W.1
Beglov, D.2
Roux, B.3
-
80
-
-
0031167555
-
Atomic Born radii for continuum electrostatic calculations based on molecular dynamics free energy simulations
-
M. Nina, D. Beglov, and B. Roux Atomic Born radii for continuum electrostatic calculations based on molecular dynamics free energy simulations J. Phys. Chem. B 101 1997 5239 5248
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 5239-5248
-
-
Nina, M.1
Beglov, D.2
Roux, B.3
-
82
-
-
33845374932
-
Ionization potentials and electron affinities in aqueous solution
-
R.G. Pearson Ionization potentials and electron affinities in aqueous solution J. Am. Chem. Soc. 108 1986 6109 6114
-
(1986)
J. Am. Chem. Soc.
, vol.108
, pp. 6109-6114
-
-
Pearson, R.G.1
-
83
-
-
33748905333
-
Model for aqueous solvation based on class IV atomic charges and first solvation shell effects
-
C.C. Chambers, G.D. Hawkins, C.J. Cramer, and D.G. Truhlar Model for aqueous solvation based on class IV atomic charges and first solvation shell effects J. Phys. Chem. 100 1996 16385 16398
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 16385-16398
-
-
Chambers, C.C.1
Hawkins, G.D.2
Cramer, C.J.3
Truhlar, D.G.4
|