-
1
-
-
0029188718
-
Calculations of electrostatic energies in photosynthetic reaction centers
-
Alden, R. G., W. W. Parson, Z. T. Chu, and A. Warshel. 1995. Calculations of electrostatic energies in photosynthetic reaction centers. J. Am. Chem. Soc. 117:12284-12298.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 12284-12298
-
-
Alden, R.G.1
Parson, W.W.2
Chu, Z.T.3
Warshel, A.4
-
2
-
-
0030010549
-
Free energy computations on the shift of the special pair redox potential: Mutants of the reaction center of Rhodobacter sphaeroides
-
Apostolakis, J., I. Muegge, U. Ermler, G. Fritzsch, and E. W. Knapp. 1996. Free energy computations on the shift of the special pair redox potential: mutants of the reaction center of Rhodobacter sphaeroides. J. Am. Chem. Soc. 118:3743-3752.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 3743-3752
-
-
Apostolakis, J.1
Muegge, I.2
Ermler, U.3
Fritzsch, G.4
Knapp, E.W.5
-
3
-
-
0344796204
-
Ion-water interaction potentials derived from free energy perturbation simulations
-
Åqvist, J. 1990. Ion-water interaction potentials derived from free energy perturbation simulations. J. Phys. Chem. 94:8021-8024.
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 8021-8024
-
-
Åqvist, J.1
-
5
-
-
0028155689
-
A new method for predicting binding affinity in computer-aided drug design
-
Åqvist, J., C. Medina, and J.-E. Samuelsson. 1994. A new method for predicting binding affinity in computer-aided drug design. Protein. Eng. 7:385-391.
-
(1994)
Protein. Eng.
, vol.7
, pp. 385-391
-
-
Åqvist, J.1
Medina, C.2
Samuelsson, J.-E.3
-
6
-
-
0000828880
-
A simple test for evaluating the truncation effects in simulations of systems involving charged groups
-
Auffinger, P., and D. L. Beveridge. 1995. A simple test for evaluating the truncation effects in simulations of systems involving charged groups. Chem. Phys. Lett. 234:413-415.
-
(1995)
Chem. Phys. Lett.
, vol.234
, pp. 413-415
-
-
Auffinger, P.1
Beveridge, D.L.2
-
7
-
-
0017819828
-
Growth yields and growth rates of Desulfovibrio vulgaris (Marburg) growing on hydrogen plus sulfate and hydrogen plus thiosulfate as the sole energy source
-
Badziong, W., and R. K. Thauer. 1978. Growth yields and growth rates of Desulfovibrio vulgaris (Marburg) growing on hydrogen plus sulfate and hydrogen plus thiosulfate as the sole energy source. Arch. Microbiol. 117:209-214.
-
(1978)
Arch. Microbiol.
, vol.117
, pp. 209-214
-
-
Badziong, W.1
Thauer, R.K.2
-
8
-
-
0017811790
-
Isolation and characterization of Desulfovibrio growing on hydrogen plus sulfate as the sole energy source
-
Badziong, W., R. K. Thauer, and J. G. Zeikus. 1978. Isolation and characterization of Desulfovibrio growing on hydrogen plus sulfate as the sole energy source. Arch. Microbial. 116:41-49.
-
(1978)
Arch. Microbial.
, vol.116
, pp. 41-49
-
-
Badziong, W.1
Thauer, R.K.2
Zeikus, J.G.3
-
9
-
-
0030970305
-
Simulation of protein conformational freedom as a function of pH: Constant-pH molecular dynamics using implicit titration
-
Baptista, A. M., P. J. Martel, and S. B. Petersen. 1997. Simulation of protein conformational freedom as a function of pH: constant-pH molecular dynamics using implicit titration. Proteins. 27:523-544.
-
(1997)
Proteins
, vol.27
, pp. 523-544
-
-
Baptista, A.M.1
Martel, P.J.2
Petersen, S.B.3
-
10
-
-
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
-
11
-
-
0026608669
-
Oxidation state-dependent conformational changes in cytochrome c
-
Berghuis, A. M., and G. D. Brayer. 1992. Oxidation state-dependent conformational changes in cytochrome c. J. Mol. Biol. 223:959-976.
-
(1992)
J. Mol. Biol.
, vol.223
, pp. 959-976
-
-
Berghuis, A.M.1
Brayer, G.D.2
-
12
-
-
0028220311
-
The role of a conserved internal water molecule and its associated hydrogen bond network in cytochrome c
-
Berghuis, A. M., J. G. Guillemette, G. McLendon, F. Sherman, M. Smith, and G. D. Brayer. 1994. The role of a conserved internal water molecule and its associated hydrogen bond network in cytochrome c. J. Mol. Biol. 236:786-799.
-
(1994)
J. Mol. Biol.
, vol.236
, pp. 786-799
-
-
Berghuis, A.M.1
Guillemette, J.G.2
McLendon, G.3
Sherman, F.4
Smith, M.5
Brayer, G.D.6
-
14
-
-
0029129996
-
Control of redox potential in c-type cytochromes: Importance of the entropic contribution
-
Bertrand, P., O. Mbarki, M. Asso, L. Blanchard, F. Guerlesquin, and M. Tegoni. 1995. Control of redox potential in c-type cytochromes: importance of the entropic contribution. Biochemistry. 34:11071-11079.
-
(1995)
Biochemistry
, vol.34
, pp. 11071-11079
-
-
Bertrand, P.1
Mbarki, O.2
Asso, M.3
Blanchard, L.4
Guerlesquin, F.5
Tegoni, M.6
-
15
-
-
0028269774
-
On the stability and plastic properties of the interior L3 loop in R. capsulatus porin. A molecular dynamics study
-
Björkstén, J., C. M. Soares, O. Nilsson, and O. Tapia. 1994. On the stability and plastic properties of the interior L3 loop in R. capsulatus porin. A molecular dynamics study. Protein. Eng. 7:487-493.
-
(1994)
Protein. Eng.
, vol.7
, pp. 487-493
-
-
Björkstén, J.1
Soares, C.M.2
Nilsson, O.3
Tapia, O.4
-
16
-
-
0029918864
-
Comparison of low oxidoreduction potential cytochrome c553 from Desulfovibrio vulgaris with the class I cytochrome c family
-
Blackledge, M. J., F. Guerlesquin, and D. Marion. 1996. Comparison of low oxidoreduction potential cytochrome c553 from Desulfovibrio vulgaris with the class I cytochrome c family. Proteins. 24:178-194.
-
(1996)
Proteins
, vol.24
, pp. 178-194
-
-
Blackledge, M.J.1
Guerlesquin, F.2
Marion, D.3
-
17
-
-
0000234309
-
Molecular dynamics free energy perturbation calculations: Influence of nonbonded parameters on the free energy of hydration of charged and neutral species
-
Chipot, C., C. Millot, B. Maigret, and P. A. Kollman. 1994. Molecular dynamics free energy perturbation calculations: influence of nonbonded parameters on the free energy of hydration of charged and neutral species. J. Phys. Chem. 98:11362-11372.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 11362-11372
-
-
Chipot, C.1
Millot, C.2
Maigret, B.3
Kollman, P.A.4
-
18
-
-
0023044641
-
Control of the redox potential of cytochrome c and microscopic dielectric effects in proteins
-
Churg, A. K., and A. Warshel. 1986. Control of the redox potential of cytochrome c and microscopic dielectric effects in proteins. Biochemistry. 25:1675-1681.
-
(1986)
Biochemistry
, vol.25
, pp. 1675-1681
-
-
Churg, A.K.1
Warshel, A.2
-
19
-
-
0011582329
-
The oxidation potential of 1,4-diaminobenzene. Calculation versus experiment
-
Compton, R. G., P. M. King, C. A. Reynolds, W. G. Richards, and A. M. Waller. 1989. The oxidation potential of 1,4-diaminobenzene. Calculation versus experiment. J. Electroanal. Chem. 258:79-88.
-
(1989)
J. Electroanal. Chem.
, vol.258
, pp. 79-88
-
-
Compton, R.G.1
King, P.M.2
Reynolds, C.A.3
Richards, W.G.4
Waller, A.M.5
-
22
-
-
13244252497
-
6 and comparison with plastocyanin
-
6 and comparison with plastocyanin. Structure. 3:1159-1169.
-
(1995)
Structure
, vol.3
, pp. 1159-1169
-
-
Frazão, C.1
Soares, C.M.2
Carrondo, M.A.3
Pohl, E.4
Dauter, Z.5
Wilson, K.S.6
Hervás, M.7
Navarro, J.A.8
De la Rosa, M.A.9
Sheldrick, G.M.10
-
23
-
-
0029062201
-
A molecular model for the redox potential difference between thioredoxin and DsbA, based on electrostatic calculations
-
Gane, P. J., R. B. Freedman, and J. Warwicker. 1995. A molecular model for the redox potential difference between thioredoxin and DsbA, based on electrostatic calculations. J. Mol. Biol. 249:376-387.
-
(1995)
J. Mol. Biol.
, vol.249
, pp. 376-387
-
-
Gane, P.J.1
Freedman, R.B.2
Warwicker, J.3
-
24
-
-
0030894333
-
The importance of the protein in controlling the electrochemistry of heme metalloproteins: Methods of calculation and analysis
-
Gunner, M. R., E. Alexov, E. Torres, and S. Lipovaca. 1997. The importance of the protein in controlling the electrochemistry of heme metalloproteins: methods of calculation and analysis. JBIC. 2:126-134.
-
(1997)
JBIC
, vol.2
, pp. 126-134
-
-
Gunner, M.R.1
Alexov, E.2
Torres, E.3
Lipovaca, S.4
-
25
-
-
0025944990
-
Electrostatic control of midpoint potentials in the cytochrome subunit of the Rhodopseudomonas viridis reaction center
-
Gunner, M. R., and B. Honig. 1991. Electrostatic control of midpoint potentials in the cytochrome subunit of the Rhodopseudomonas viridis reaction center. Proc. Natl. Acad. Sci. USA. 88:9151-9155.
-
(1991)
Proc. Natl. Acad. Sci. USA.
, vol.88
, pp. 9151-9155
-
-
Gunner, M.R.1
Honig, B.2
-
26
-
-
84990424072
-
A consistent empirical potential for water-protein interactions
-
Hermans, J., H. J. C. Berendsen, W. F. van Gunsteren, and J. P. M. Postma. 1984. A consistent empirical potential for water-protein interactions. Biopolymers. 23:1513-1518.
-
(1984)
Biopolymers
, vol.23
, pp. 1513-1518
-
-
Hermans, J.1
Berendsen, H.J.C.2
Van Gunsteren, W.F.3
Postma, J.P.M.4
-
28
-
-
0028923142
-
Conserved nonplanar heme distortions in cytochromes c
-
Hobbs, J. D., and J. A. Shelnutt. 1995. Conserved nonplanar heme distortions in cytochromes c. J. Protein Chem. 14:19-25.
-
(1995)
J. Protein Chem.
, vol.14
, pp. 19-25
-
-
Hobbs, J.D.1
Shelnutt, J.A.2
-
29
-
-
0028023334
-
4] clusters in Peptococcus aerogenes ferredoxin. Azotobacter vinelandii ferredoxin I, and Chromatium vinosum high-potential iron protein
-
4] clusters in Peptococcus aerogenes ferredoxin. Azotobacter vinelandii ferredoxin I, and Chromatium vinosum high-potential iron protein. Biochemistry. 33:10911-10924.
-
(1994)
Biochemistry
, vol.33
, pp. 10911-10924
-
-
Jensen, G.M.1
Warshel, A.2
Stephens, P.J.3
-
30
-
-
0001737514
-
Free energy via molecular simulation: A primer
-
Theoretical and Experimental Applications. W. F. van Gunsteren, P. K. Weiner, and A. J. Wilkinson, editors. ESCOM, Leiden
-
King, P. M. 1993. Free energy via molecular simulation: a primer. In Computer Simulation of Biomolecular Systems. Theoretical and Experimental Applications. W. F. van Gunsteren, P. K. Weiner, and A. J. Wilkinson, editors. ESCOM, Leiden. 267-314.
-
(1993)
Computer Simulation of Biomolecular Systems
, pp. 267-314
-
-
King, P.M.1
-
31
-
-
0026244229
-
MOLSCRIPT: A program to produce both detailed and schematic plots of protein structures
-
Kraulis, P. J. 1991. MOLSCRIPT: a program to produce both detailed and schematic plots of protein structures. J. Appl Crystallogr. 24:946-950.
-
(1991)
J. Appl Crystallogr.
, vol.24
, pp. 946-950
-
-
Kraulis, P.J.1
-
32
-
-
0030030176
-
Calculated coupling of electron and proton transfer in the photosynthetic reaction center of Rhodopseudomonas viridis
-
Lancaster, C. R. D., H. Michel, B. Honig, and M. R. Gunner. 1996. Calculated coupling of electron and proton transfer in the photosynthetic reaction center of Rhodopseudomonas viridis. Biophys. J. 70: 2469-2492.
-
(1996)
Biophys. J.
, vol.70
, pp. 2469-2492
-
-
Lancaster, C.R.D.1
Michel, H.2
Honig, B.3
Gunner, M.R.4
-
33
-
-
0028268952
-
Molecular dynamics simulations of oxidized and reduced Clostridium beijerinckii flavodoxin
-
Leenders, R., W. F. van Gunsteren, H. J. C. Berendsen, and A. J. W. G. Visser. 1994. Molecular dynamics simulations of oxidized and reduced Clostridium beijerinckii flavodoxin. Biophys. J. 66:634-645.
-
(1994)
Biophys. J.
, vol.66
, pp. 634-645
-
-
Leenders, R.1
Van Gunsteren, W.F.2
Berendsen, H.J.C.3
Visser, A.J.W.G.4
-
34
-
-
0028921970
-
Structural and functional effects of multiple mutations at distal sites in cytochrome c
-
Lo, T. P., S. Komar-Panicucci, F. Sherman, G. McLendon, and G. D. Brayer. 1995. Structural and functional effects of multiple mutations at distal sites in cytochrome c. Biochemistry. 34:5259-5268.
-
(1995)
Biochemistry
, vol.34
, pp. 5259-5268
-
-
Lo, T.P.1
Komar-Panicucci, S.2
Sherman, F.3
McLendon, G.4
Brayer, G.D.5
-
35
-
-
0030876306
-
3 coupled to hydrogenase works as a "proton thruster" in Desulfovibrio vulgaris
-
3 coupled to hydrogenase works as a "proton thruster" in Desulfovibrio vulgaris. JBIC. 2:488-491.
-
(1997)
JBIC
, vol.2
, pp. 488-491
-
-
Louro, R.O.1
Catarino, T.2
Legall, J.3
Xavier, A.V.4
-
37
-
-
0028334097
-
Decomposition of the free energy of a system in terms of specific interactions. Implications for theoretical and experimental studies
-
Mark, A. E., and W. van Gunsteren. 1994. Decomposition of the free energy of a system in terms of specific interactions. Implications for theoretical and experimental studies. J. Mol. Biol. 240:167-176.
-
(1994)
J. Mol. Biol.
, vol.240
, pp. 167-176
-
-
Mark, A.E.1
Van Gunsteren, W.2
-
39
-
-
0029659034
-
Cytochrome c, from Desulfovibrio gigas: Crystal structure at 1.8 Å resolution and evidence for a specific calcium-binding site
-
Matias, P. M., J. Morais, R. Coelho, M. A. Carrondo, K. Wilson, Z. Dauter, and L. Sieker. 1996. Cytochrome c, from Desulfovibrio gigas: crystal structure at 1.8 Å resolution and evidence for a specific calcium-binding site. Protein Sci. 5:1342-1354.
-
(1996)
Protein Sci
, vol.5
, pp. 1342-1354
-
-
Matias, P.M.1
Morais, J.2
Coelho, R.3
Carrondo, M.A.4
Wilson, K.5
Dauter, Z.6
Sieker, L.7
-
40
-
-
0030996718
-
Control of metalloprotein redox potentials: What does site-directed mutagenesis of hemoproteins tell us?
-
Mauk, A. G., and G. R. Moore. 1997. Control of metalloprotein redox potentials: what does site-directed mutagenesis of hemoproteins tell us? JBIC. 2:119-125.
-
(1997)
JBIC
, vol.2
, pp. 119-125
-
-
Mauk, A.G.1
Moore, G.R.2
-
41
-
-
0000502040
-
Factors influencing redox potentials of electron transfer proteins
-
Moore, G. R., G. H. Pettigrew, and N. K. Rogers. 1986. Factors influencing redox potentials of electron transfer proteins. Proc. Natl. Acad. Sci. USA. 83:4998-4999.
-
(1986)
Proc. Natl. Acad. Sci. USA.
, vol.83
, pp. 4998-4999
-
-
Moore, G.R.1
Pettigrew, G.H.2
Rogers, N.K.3
-
42
-
-
0028838508
-
Structure of the tetraheme cytochrome from Desulfovibrio desulfuricans ATCC 27774: X-ray diffraction and electron paramagnetic resonance studies
-
Morais, J., P. N. Palma, C. Frazão, J. Caldeira, J. LeGall, I. Moura, J. J. G. Moura, and M. A. Carrondo. 1995. Structure of the tetraheme cytochrome from Desulfovibrio desulfuricans ATCC 27774: x-ray diffraction and electron paramagnetic resonance studies. Biochemistry. 34: 12830-12841.
-
(1995)
Biochemistry
, vol.34
, pp. 12830-12841
-
-
Morais, J.1
Palma, P.N.2
Frazão, C.3
Caldeira, J.4
Legall, J.5
Moura, I.6
Moura, J.J.G.7
Carrondo, M.A.8
-
44
-
-
0025539411
-
Molecular conformational space analysis using computer graphics: Going beyond FRODO
-
Nilsson, O. 1990. Molecular conformational space analysis using computer graphics: going beyond FRODO. J. Mol. Graphics. 8:192-200.
-
(1990)
J. Mol. Graphics.
, vol.8
, pp. 192-200
-
-
Nilsson, O.1
-
45
-
-
0018792384
-
Redox Bohr-effects in the cytochrome system of mitochondria
-
Papa, S., F. Guerrieri, and G. Izzo. 1979. Redox Bohr-effects in the cytochrome system of mitochondria. FEBS Lett. 105:213-216.
-
(1979)
FEBS Lett
, vol.105
, pp. 213-216
-
-
Papa, S.1
Guerrieri, F.2
Izzo, G.3
-
47
-
-
0037944619
-
Theoretical electrode potentials and conformational energies of benzoquinones and naphthoquinones in aqueous solution
-
Reynolds, C. A. 1990. Theoretical electrode potentials and conformational energies of benzoquinones and naphthoquinones in aqueous solution J. Am. Chem. Soc. 112:7545-7551.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 7545-7551
-
-
Reynolds, C.A.1
-
48
-
-
0023937270
-
Computed redox potentials and the design of bioreductive agents
-
Reynolds, C. A., P. M. King, and W. G. Richards. 1988. Computed redox potentials and the design of bioreductive agents. Nature. 334:80-82.
-
(1988)
Nature
, vol.334
, pp. 80-82
-
-
Reynolds, C.A.1
King, P.M.2
Richards, W.G.3
-
49
-
-
33646940952
-
Numerical integration of the Cartesian equations of motion of a system with constrains: Molecular dynamics of n-alkanes
-
Ryckaert, J.-P., G. Ciccotti, and H. J. C. Berendsen. 1977. Numerical integration of the Cartesian equations of motion of a system with constrains: molecular dynamics of n-alkanes. J. Comp. Phys. 23: 327-341.
-
(1977)
J. Comp. Phys.
, vol.23
, pp. 327-341
-
-
Ryckaert, J.-P.1
Ciccotti, G.2
Berendsen, H.J.C.3
-
51
-
-
0027490297
-
Influence of protein flexibility on the redox potential of rubredoxin: Energy minimization studies
-
Shenoy, V. S., and T. Ichiye. 1993. Influence of protein flexibility on the redox potential of rubredoxin: energy minimization studies. Proteins. 17:152-160.
-
(1993)
Proteins
, vol.17
, pp. 152-160
-
-
Shenoy, V.S.1
Ichiye, T.2
-
52
-
-
0031561292
-
Continuum treatment of long-range interactions in free energy calculations. Application to protein-ligand binding
-
Simonson, T., G. Archontis, and M. Karplus. 1997. Continuum treatment of long-range interactions in free energy calculations. Application to protein-ligand binding. J. Phys. Chem. B. 101:8349-8362.
-
(1997)
J. Phys. Chem. B.
, vol.101
, pp. 8349-8362
-
-
Simonson, T.1
Archontis, G.2
Karplus, M.3
-
53
-
-
0001008706
-
Dielectric properties of trypsin inhibitor and lysozyme calculated from molecular dynamics simulations
-
Smith, P. E., R. M. Brunne, A. E. Mark, and W. F. van Gunsteren. 1993. Dielectric properties of trypsin inhibitor and lysozyme calculated from molecular dynamics simulations. J. Am. Chem. Soc. 97:2009-2014.
-
(1993)
J. Am. Chem. Soc.
, vol.97
, pp. 2009-2014
-
-
Smith, P.E.1
Brunne, R.M.2
Mark, A.E.3
Van Gunsteren, W.F.4
-
54
-
-
0029162947
-
Comparison of MD simulations and NMR experiments for hen lysozyme: Analysis of local fluctuations, cooperative motions and global changes
-
Smith, L. J., A. E. Mark, C. M. Dobson, and W. F. van Gunsteren. 1995. Comparison of MD simulations and NMR experiments for hen lysozyme: analysis of local fluctuations, cooperative motions and global changes. Biochemistry. 34:10918-10931.
-
(1995)
Biochemistry
, vol.34
, pp. 10918-10931
-
-
Smith, L.J.1
Mark, A.E.2
Dobson, C.M.3
Van Gunsteren, W.F.4
-
55
-
-
0001227508
-
Methods for the evaluation of long range electrostatic forces in computer simulations of molecular systems
-
Theoretical and Experimental Applications. W. F. van Gunsteren, P. K. Weiner, and A. J. Wilkinson, editors. ESCOM, Leiden
-
Smith, P. E., and W. F. van Gunsteren. 1993. Methods for the evaluation of long range electrostatic forces in computer simulations of molecular systems. In Computer Simulation of Biomolecular Systems. Theoretical and Experimental Applications. W. F. van Gunsteren, P. K. Weiner, and A. J. Wilkinson, editors. ESCOM, Leiden. 182-212.
-
(1993)
Computer Simulation of Biomolecular Systems
, pp. 182-212
-
-
Smith, P.E.1
Van Gunsteren, W.F.2
-
56
-
-
2242491482
-
Consistent dielectric properties of the simple point charge and extended point charge water models at 277 and 300 K
-
Smith, P. E., and W. F. van Gunsteren. 1994. Consistent dielectric properties of the simple point charge and extended point charge water models at 277 and 300 K. J. Chem. Phys. 100:3169-3174.
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 3169-3174
-
-
Smith, P.E.1
Van Gunsteren, W.F.2
-
57
-
-
0028939947
-
L3-loop mediated mechanisms of pore closing in porin. A molecular dynamics perturbation approach
-
Soares, C. M., J. Björkstén, and O. Tapia. 1995. L3-loop mediated mechanisms of pore closing in porin. A molecular dynamics perturbation approach. Protein Eng. 8:5-12.
-
(1995)
Protein Eng
, vol.8
, pp. 5-12
-
-
Soares, C.M.1
Björkstén, J.2
Tapia, O.3
-
58
-
-
0031458937
-
Theoretical studies on the redox-Bohr effect in cytochrome c3 from Desulfovibrio vulgaris Hildenborough
-
Soares, C. M., P. J. Martel, and M. A. Carrondo. 1997. Theoretical studies on the redox-Bohr effect in cytochrome c3 from Desulfovibrio vulgaris Hildenborough. J. Biol. Inorg. Chem. 2:714-727.
-
(1997)
J. Biol. Inorg. Chem.
, vol.2
, pp. 714-727
-
-
Soares, C.M.1
Martel, P.J.2
Carrondo, M.A.3
-
59
-
-
0001563899
-
Free energy of ionic hydration: Analysis of the thermodynamic integration technique to evaluate free energy differences by molecular dynamics simulations
-
Straatsma, T. P., and H. J. C. Berendsen. 1988. Free energy of ionic hydration: analysis of the thermodynamic integration technique to evaluate free energy differences by molecular dynamics simulations. J. Chem. Phys. 89:5876-5886.
-
(1988)
J. Chem. Phys.
, vol.89
, pp. 5876-5886
-
-
Straatsma, T.P.1
Berendsen, H.J.C.2
-
60
-
-
0019888623
-
Conformation change of cytochrome c. I. Ferrocytochrome c structure refined at 1.5 Å resolution
-
Takano, T., and K. E. Dickerson. 1981a. Conformation change of cytochrome c. I. Ferrocytochrome c structure refined at 1.5 Å resolution. J. Mol. Biol. 153:79-94.
-
(1981)
J. Mol. Biol.
, vol.153
, pp. 79-94
-
-
Takano, T.1
Dickerson, K.E.2
-
61
-
-
0019888571
-
Conformation change of cytochrome c. II. Ferrocytochrome c refinement at 1.8 Å and comparison with the ferrocytochrome structure
-
Takano, T., and R. E. Dickerson. 1981b. Conformation change of cytochrome c. II. Ferrocytochrome c refinement at 1.8 Å and comparison with the ferrocytochrome structure. J. Mol. Biol. 153:95-115.
-
(1981)
J. Mol. Biol.
, vol.153
, pp. 95-115
-
-
Takano, T.1
Dickerson, R.E.2
-
64
-
-
0003561278
-
-
Biomos B. V, Nijenborgh 16, 9747. AG Groningen, The Netherlands
-
van Gunsteren, W. F., and H. J. C. Berendsen. 1987. Groningen molecular simulation (GROMOS) library manual. Biomos B. V, Nijenborgh 16, 9747. AG Groningen, The Netherlands.
-
(1987)
Groningen Molecular Simulation (GROMOS) Library Manual
-
-
Van Gunsteren, W.F.1
Berendsen, H.J.C.2
-
65
-
-
2142813682
-
Computer simulation of molecular dynamics: Methodology, applications, and perspectives in chemistry
-
van Gunsteren, W. F., and H. J. C. Berendsen. 1990. Computer simulation of molecular dynamics: methodology, applications, and perspectives in chemistry. Angew. Chem. Int. 29:992-1023.
-
(1990)
Angew. Chem. Int.
, vol.29
, pp. 992-1023
-
-
Van Gunsteren, W.F.1
Berendsen, H.J.C.2
-
66
-
-
0030890485
-
Microscopic and semimacroscopic redox calculations: What can and cannot be learned from continuum models
-
Warshel, A., A. Papazyan, and I. Muegge. 1997. Microscopic and semimacroscopic redox calculations: what can and cannot be learned from continuum models. J. Biol. Inorg. Chem. 2:143-152.
-
(1997)
J. Biol. Inorg. Chem.
, vol.2
, pp. 143-152
-
-
Warshel, A.1
Papazyan, A.2
Muegge, I.3
-
67
-
-
0025978284
-
Comparison of the crystal structures of a flavodoxin in its three oxidation states at cryogenic temperatures
-
Watt, W., A. Tulinsky, R. P. Swenson, and K. D. Watenpaugh. 1991. Comparison of the crystal structures of a flavodoxin in its three oxidation states at cryogenic temperatures. J. Mol. Biol. 218:195-208.
-
(1991)
J. Mol. Biol.
, vol.218
, pp. 195-208
-
-
Watt, W.1
Tulinsky, A.2
Swenson, R.P.3
Watenpaugh, K.D.4
-
68
-
-
0000545745
-
A method for computing one-electron reduction potentials its application to p-benzoquinone in water at 300 K
-
Wheeler, R. A. 1994. A method for computing one-electron reduction potentials and its application to p-benzoquinone in water at 300 K. J. Am. Chem. Soc. 116:11048-11051.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 11048-11051
-
-
Wheeler, R.A.1
-
70
-
-
0023010550
-
Energy transduction coupling mechanisms in multiredox center proteins
-
Xavier, A. V. 1986. Energy transduction coupling mechanisms in multiredox center proteins. J. Inorg. Biochem. 28:239-243.
-
(1986)
J. Inorg. Biochem.
, vol.28
, pp. 239-243
-
-
Xavier, A.V.1
-
71
-
-
0028998016
-
Molecular dynamics simulations of rubredoxin from Clostridium pasteurianum: Changes in structure and electrostatic potential during redox reaction
-
Yelle, R. B., N.-S. Park, and T. Ichiye. 1995. Molecular dynamics simulations of rubredoxin from Clostridium pasteurianum: changes in structure and electrostatic potential during redox reaction. Proteins. 22: 154-167.
-
(1995)
Proteins
, vol.22
, pp. 154-167
-
-
Yelle, R.B.1
Park, N.-S.2
Ichiye, T.3
-
72
-
-
36849122972
-
High-temperature equation of state by a perturbation method. I. Nonpolar gases
-
Zwanzig, R. W. 1954. High-temperature equation of state by a perturbation method. I. Nonpolar gases. J. Chem. Phys. 22:1420-1426.
-
(1954)
J. Chem. Phys.
, vol.22
, pp. 1420-1426
-
-
Zwanzig, R.W.1
|