-
1
-
-
1542779956
-
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
-
Elstner, M.; Porezag, D.; Jungnickel, G.; Elsner, J.; Haugk, M.; Frauenheim, T.; Suhai, S.; Seifert, G. Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties Phys. Rev. B 1998, 58, 7260-7268
-
(1998)
Phys. Rev. B
, vol.58
, pp. 7260-7268
-
-
Elstner, M.1
Porezag, D.2
Jungnickel, G.3
Elsner, J.4
Haugk, M.5
Frauenheim, T.6
Suhai, S.7
Seifert, G.8
-
2
-
-
33748283200
-
The SCC-DFTB method and its application to biological systems
-
Elstner, M. The SCC-DFTB method and its application to biological systems Theor. Chem. Acc. 2006, 116, 316-325
-
(2006)
Theor. Chem. Acc.
, vol.116
, pp. 316-325
-
-
Elstner, M.1
-
3
-
-
79954547473
-
DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB)
-
Gaus, M.; Cui, Q. A.; Elstner, M. DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB) J. Chem. Theory. Comput. 2011, 7, 931-948
-
(2011)
J. Chem. Theory. Comput.
, vol.7
, pp. 931-948
-
-
Gaus, M.1
Cui, Q.A.2
Elstner, M.3
-
4
-
-
77952687068
-
The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: Benchmark simulations
-
Maupin, C. M.; Aradi, B.; Voth, G. A. The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: Benchmark simulations J. Phys. Chem. B 2010, 114, 6922-6931
-
(2010)
J. Phys. Chem. B
, vol.114
, pp. 6922-6931
-
-
Maupin, C.M.1
Aradi, B.2
Voth, G.A.3
-
5
-
-
84877082077
-
Application of the SCC-DFTB method to hydroxide water clusters and aqueous hydroxide solutions
-
Choi, T. H.; Liang, R.; Maupin, C. M.; Voth, G. A. Application of the SCC-DFTB method to hydroxide water clusters and aqueous hydroxide solutions J. Phys. Chem. B 2013, 117, 5165-5179
-
(2013)
J. Phys. Chem. B
, vol.117
, pp. 5165-5179
-
-
Choi, T.H.1
Liang, R.2
Maupin, C.M.3
Voth, G.A.4
-
6
-
-
79958088797
-
Application of the SCC-DFTB method to neutral and protonated water clusters and bulk water
-
Goyal, P.; Elstner, M.; Cui, Q. Application of the SCC-DFTB method to neutral and protonated water clusters and bulk water J. Phys. Chem. B 2011, 115, 6790-6805
-
(2011)
J. Phys. Chem. B
, vol.115
, pp. 6790-6805
-
-
Goyal, P.1
Elstner, M.2
Cui, Q.3
-
7
-
-
84872145856
-
Parametrization and benchmark of DFTB3 for organic molecules
-
Gaus, M.; Goez, A.; Elstner, M. Parametrization and benchmark of DFTB3 for organic molecules J. Chem. Theory Comput. 2013, 9, 338-354
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 338-354
-
-
Gaus, M.1
Goez, A.2
Elstner, M.3
-
8
-
-
84879999064
-
A caveat on SCC-DFTB and noncovalent interactions involving sulfur atoms
-
Petraglia, R.; Corminboeuf, C. A caveat on SCC-DFTB and noncovalent interactions involving sulfur atoms J. Chem. Theory Comput. 2013, 9, 3020-3025
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 3020-3025
-
-
Petraglia, R.1
Corminboeuf, C.2
-
9
-
-
80053054462
-
Proton storage site in bacteriorhodopsin: New insights from quantum mechanics/molecular mechanics simulations of microscopic pK(a) and infrared spectra
-
Goyal, P.; Ghosh, N.; Phatak, P.; Clemens, M.; Gaus, M.; Elstner, M.; Cui, Q. Proton storage site in bacteriorhodopsin: New insights from quantum mechanics/molecular mechanics simulations of microscopic pK(a) and infrared spectra J. Am. Chem. Soc. 2011, 133, 14981-14997
-
(2011)
J. Am. Chem. Soc.
, vol.133
, pp. 14981-14997
-
-
Goyal, P.1
Ghosh, N.2
Phatak, P.3
Clemens, M.4
Gaus, M.5
Elstner, M.6
Cui, Q.7
-
10
-
-
74649083341
-
Proton transfer function of carbonic anhydrase: Insights from QM/MM simulations
-
Riccardi, D.; Yang, S.; Cui, Q. Proton transfer function of carbonic anhydrase: Insights from QM/MM simulations Biochim. Biophys. Acta, Proteins Proteomics 2010, 1804, 342-351
-
(2010)
Biochim. Biophys. Acta, Proteins Proteomics
, vol.1804
, pp. 342-351
-
-
Riccardi, D.1
Yang, S.2
Cui, Q.3
-
11
-
-
33845595256
-
″proton holes″ in long-range proton transfer reactions in solution and enzymes: A theoretical analysis
-
Riccardi, D.; Konig, P.; Prat-Resina, X.; Yu, H. B.; Elstner, M.; Frauenheim, T.; Cui, Q. ″Proton holes″ in long-range proton transfer reactions in solution and enzymes: A theoretical analysis J. Am. Chem. Soc. 2006, 128, 16302-16311
-
(2006)
J. Am. Chem. Soc.
, vol.128
, pp. 16302-16311
-
-
Riccardi, D.1
Konig, P.2
Prat-Resina, X.3
Yu, H.B.4
Elstner, M.5
Frauenheim, T.6
Cui, Q.7
-
12
-
-
0023907575
-
Synthetic amphiphilic peptide models for protein ion channels
-
Lear, J. D.; Wasserman, Z. R.; Degrado, W. F. Synthetic amphiphilic peptide models for protein ion channels Science 1988, 240, 1177-1181
-
(1988)
Science
, vol.240
, pp. 1177-1181
-
-
Lear, J.D.1
Wasserman, Z.R.2
Degrado, W.F.3
-
13
-
-
33845968021
-
Charge delocalization in proton channels, II: The synthetic LS2 channel and proton selectivity
-
Wu, Y. J.; Ilan, B.; Voth, G. A. Charge delocalization in proton channels, II: The synthetic LS2 channel and proton selectivity Biophys. J. 2007, 92, 61-69
-
(2007)
Biophys. J.
, vol.92
, pp. 61-69
-
-
Wu, Y.J.1
Ilan, B.2
Voth, G.A.3
-
14
-
-
3142716193
-
The computer simulation of proton transport in biomolecular systems
-
Voth, G. A. The computer simulation of proton transport in biomolecular systems Front. Biosci. 2003, 8, S1384-S1397
-
(2003)
Front. Biosci.
, vol.8
-
-
Voth, G.A.1
-
15
-
-
0041843738
-
A computer simulation study of the hydrated proton in a synthetic proton channel
-
Wu, Y. J.; Voth, G. A. A computer simulation study of the hydrated proton in a synthetic proton channel Biophys. J. 2003, 85, 864-875
-
(2003)
Biophys. J.
, vol.85
, pp. 864-875
-
-
Wu, Y.J.1
Voth, G.A.2
-
16
-
-
25844473576
-
PK(a) calculations in solution and proteins with QM/MM free energy perturbation simulations: A quantitative test of QM/MM protocols
-
Riccardi, D.; Schaefer, P.; Cui, Q. pK(a) calculations in solution and proteins with QM/MM free energy perturbation simulations: A quantitative test of QM/MM protocols J. Phys. Chem. B 2005, 109, 17715-17733
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 17715-17733
-
-
Riccardi, D.1
Schaefer, P.2
Cui, Q.3
-
17
-
-
35948946987
-
Extension of the self-consistent-charge density-functional tight-binding method: Third-order expansion of the density functional theory total energy and introduction of a modified effective coulomb interaction
-
Yang, Y.; Yu, H. B.; York, D.; Cui, Q.; Elstner, M. Extension of the self-consistent-charge density-functional tight-binding method: Third-order expansion of the density functional theory total energy and introduction of a modified effective coulomb interaction J. Phys. Chem. A 2007, 111, 10861-10873
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 10861-10873
-
-
Yang, Y.1
Yu, H.B.2
York, D.3
Cui, Q.4
Elstner, M.5
-
18
-
-
0041784950
-
All-atom empirical potential for molecular modeling and dynamics studies of proteins
-
MacKerell, A. D.; Bashford, D.; Bellott, M.; Dunbrack, R. L.; Evanseck, J. D.; Field, M. J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.; Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F. T. K.; Mattos, C.; Michnick, S.; Ngo, T.; Nguyen, D. T.; Prodhom, B.; Reiher, W. E.; Roux, B.; Schlenkrich, M.; Smith, J. C.; Stote, R.; Straub, J.; Watanabe, M.; Wiorkiewicz-Kuczera, J.; Yin, D.; Karplus, M. All-atom empirical potential for molecular modeling and dynamics studies of proteins J. Phys. Chem. B 1998, 102, 3586-3616
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 3586-3616
-
-
Mackerell, A.D.1
Bashford, D.2
Bellott, M.3
Dunbrack, R.L.4
Evanseck, J.D.5
Field, M.J.6
Fischer, S.7
Gao, J.8
Guo, H.9
Ha, S.10
Joseph-Mccarthy, D.11
Kuchnir, L.12
Kuczera, K.13
Lau, F.T.K.14
Mattos, C.15
Michnick, S.16
Ngo, T.17
Nguyen, D.T.18
Prodhom, B.19
Reiher, W.E.20
Roux, B.21
Schlenkrich, M.22
Smith, J.C.23
Stote, R.24
Straub, J.25
Watanabe, M.26
Wiorkiewicz-Kuczera, J.27
Yin, D.28
Karplus, M.29
more..
-
19
-
-
3142714765
-
Extending the treatment of backbone energetics in protein force fields: Limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations
-
Mackerell, A. D.; Feig, M.; Brooks, C. L. Extending the treatment of backbone energetics in protein force fields: Limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations J. Comput. Chem. 2004, 25, 1400-1415
-
(2004)
J. Comput. Chem.
, vol.25
, pp. 1400-1415
-
-
Mackerell, A.D.1
Feig, M.2
Brooks, C.L.3
-
20
-
-
0004016501
-
Comparison of simple potential functions for simulating liquid water
-
Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. Comparison of simple potential functions for simulating liquid water J. Chem. Phys. 1983, 79, 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
-
22
-
-
38749111812
-
An improved multistate empirical valence bond model for aqueous proton solvation and transport
-
Wu, Y. J.; Chen, H. N.; Wang, F.; Paesani, F.; Voth, G. A. An improved multistate empirical valence bond model for aqueous proton solvation and transport J. Phys. Chem. B 2008, 112, 467-482
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 467-482
-
-
Wu, Y.J.1
Chen, H.N.2
Wang, F.3
Paesani, F.4
Voth, G.A.5
-
23
-
-
0002467378
-
Fast parallel algorithms for short-range molecular dynamics
-
Plimpton, S. Fast parallel algorithms for short-range molecular dynamics J. Comput. Phys. 1995, 117, 1-19
-
(1995)
J. Comput. Phys.
, vol.117
, pp. 1-19
-
-
Plimpton, S.1
-
24
-
-
0000620023
-
A hybrid Gaussian and plane wave density functional scheme
-
Lippert, G.; Hutter, J.; Parrinello, M. A hybrid Gaussian and plane wave density functional scheme Mol. Phys. 1997, 92, 477-487
-
(1997)
Mol. Phys.
, vol.92
, pp. 477-487
-
-
Lippert, G.1
Hutter, J.2
Parrinello, M.3
-
25
-
-
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
-
26
-
-
0345491105
-
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
-
Lee, C. T.; Yang, W. T.; 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.T.1
Yang, W.T.2
Parr, R.G.3
-
27
-
-
77951680464
-
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
-
Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu J. Chem. Phys. 2010, 132, 154104
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 154104
-
-
Grimme, S.1
Antony, J.2
Ehrlich, S.3
Krieg, H.4
-
28
-
-
0346189340
-
New generalized gradient approximation functionals
-
Boese, A. D.; Doltsinis, N. L.; Handy, N. C.; Sprik, M. New generalized gradient approximation functionals J. Chem. Phys. 2000, 112, 1670-1678
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 1670-1678
-
-
Boese, A.D.1
Doltsinis, N.L.2
Handy, N.C.3
Sprik, M.4
-
29
-
-
0000189651
-
Density-functional thermochemistry 0.3. The role of exact exchange
-
Becke, A. D. Density-functional thermochemistry 0.3. 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
-
30
-
-
0000083717
-
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn
-
Hartwigsen, C.; Goedecker, S.; Hutter, J. Relativistic separable dual-space Gaussian pseudopotentials from H to Rn Phys. Rev. B 1998, 58, 3641-3662
-
(1998)
Phys. Rev. B
, vol.58
, pp. 3641-3662
-
-
Hartwigsen, C.1
Goedecker, S.2
Hutter, J.3
-
31
-
-
33846359282
-
An efficient linear-scaling electrostatic coupling for treating periodic boundary conditions in QM/MM simulations
-
Laino, T.; Mohamed, F.; Laio, A.; Parrinello, M. An efficient linear-scaling electrostatic coupling for treating periodic boundary conditions in QM/MM simulations J. Chem. Theory. Comput. 2006, 2, 1370-1378
-
(2006)
J. Chem. Theory. Comput.
, vol.2
, pp. 1370-1378
-
-
Laino, T.1
Mohamed, F.2
Laio, A.3
Parrinello, M.4
-
32
-
-
33646205963
-
An efficient real space multigrid OM/MM electrostatic coupling
-
Laino, T.; Mohamed, F.; Laio, A.; Parrinello, M. An efficient real space multigrid OM/MM electrostatic coupling J. Chem. Theory. Comput. 2005, 1, 1176-1184
-
(2005)
J. Chem. Theory. Comput.
, vol.1
, pp. 1176-1184
-
-
Laino, T.1
Mohamed, F.2
Laio, A.3
Parrinello, M.4
-
33
-
-
36449004033
-
Electrostatic decoupling of periodic images of plane-wave-expanded densities and derived atomic point charges
-
Blochl, P. E. Electrostatic decoupling of periodic images of plane-wave-expanded densities and derived atomic point charges J. Chem. Phys. 1995, 103, 7422-7428
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 7422-7428
-
-
Blochl, P.E.1
-
34
-
-
0037426171
-
An efficient orbital transformation method for electronic structure calculations
-
VandeVondele, J.; Hutter, J. An efficient orbital transformation method for electronic structure calculations J. Chem. Phys. 2003, 118, 4365-4369
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 4365-4369
-
-
Vandevondele, J.1
Hutter, J.2
-
35
-
-
15344345714
-
QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
-
VandeVondele, J.; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach Comput. Phys. Commun. 2005, 167, 103-128
-
(2005)
Comput. Phys. Commun.
, vol.167
, pp. 103-128
-
-
Vandevondele, J.1
Krack, M.2
Mohamed, F.3
Parrinello, M.4
Chassaing, T.5
Hutter, J.6
-
36
-
-
67650500988
-
CHARMM: The biomolecular simulation program
-
Brooks, B. R.; Brooks, C. L.; Mackerell, A. D.; Nilsson, L.; Petrella, R. J.; Roux, B.; Won, Y.; Archontis, G.; Bartels, C.; Boresch, S.; Caflisch, A.; Caves, L.; Cui, Q.; Dinner, A. R.; Feig, M.; Fischer, S.; Gao, J.; Hodoscek, M.; Im, W.; Kuczera, K.; Lazaridis, T.; Ma, J.; Ovchinnikov, V.; Paci, E.; Pastor, R. W.; Post, C. B.; Pu, J. Z.; Schaefer, M.; Tidor, B.; Venable, R. M.; Woodcock, H. L.; Wu, X.; Yang, W.; York, D. M.; Karplus, M. CHARMM: The biomolecular simulation program J. Comput. Chem. 2009, 30, 1545-1614
-
(2009)
J. Comput. Chem.
, vol.30
, pp. 1545-1614
-
-
Brooks, B.R.1
Brooks, C.L.2
Mackerell, A.D.3
Nilsson, L.4
Petrella, R.J.5
Roux, B.6
Won, Y.7
Archontis, G.8
Bartels, C.9
Boresch, S.10
Caflisch, A.11
Caves, L.12
Cui, Q.13
Dinner, A.R.14
Feig, M.15
Fischer, S.16
Gao, J.17
Hodoscek, M.18
Im, W.19
Kuczera, K.20
Lazaridis, T.21
Ma, J.22
Ovchinnikov, V.23
Paci, E.24
Pastor, R.W.25
Post, C.B.26
Pu, J.Z.27
Schaefer, M.28
Tidor, B.29
Venable, R.M.30
Woodcock, H.L.31
Wu, X.32
Yang, W.33
York, D.M.34
Karplus, M.35
more..
-
37
-
-
31544463548
-
Toward theoretical analyis of long-range proton transfer kinetics in biomolecular pumps
-
Konig, P. H.; Ghosh, N.; Hoffmann, M.; Elstner, M.; Tajkhorshid, E.; Frauenheim, T.; Cui, Q. Toward theoretical analyis of long-range proton transfer kinetics in biomolecular pumps J. Phys. Chem. A 2006, 110, 548-563
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 548-563
-
-
Konig, P.H.1
Ghosh, N.2
Hoffmann, M.3
Elstner, M.4
Tajkhorshid, E.5
Frauenheim, T.6
Cui, Q.7
-
38
-
-
0029011701
-
A 2nd generation force-field for the simulation of proteins, nucleic acids, and organic molecules
-
Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. A 2nd generation force-field for the simulation of proteins, nucleic acids, and organic molecules J. Am. Chem. Soc. 1995, 117, 5179-5197
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 5179-5197
-
-
Cornell, W.D.1
Cieplak, P.2
Bayly, C.I.3
Gould, I.R.4
Merz, K.M.5
Ferguson, D.M.6
Spellmeyer, D.C.7
Fox, T.8
Caldwell, J.W.9
Kollman, P.A.10
-
39
-
-
0032705715
-
Molecular dynamics of synthetic leucine-serine ion channels in a phospholipid membrane
-
Randa, H. S.; Forrest, L. R.; Voth, G. A.; Sansom, M. S. P. Molecular dynamics of synthetic leucine-serine ion channels in a phospholipid membrane Biophys. J. 1999, 77, 2400-2410
-
(1999)
Biophys. J.
, vol.77
, pp. 2400-2410
-
-
Randa, H.S.1
Forrest, L.R.2
Voth, G.A.3
Sansom, M.S.P.4
-
40
-
-
62149089166
-
Importance of van der Waals interactions in liquid water
-
Lin, I. C.; Seitsonen, A. P.; Coutinho-Neto, M. D.; Tavernelli, I.; Rothlisberger, U. Importance of van der Waals interactions in liquid water J. Phys. Chem. B 2009, 113, 1127-1131
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 1127-1131
-
-
Lin, I.C.1
Seitsonen, A.P.2
Coutinho-Neto, M.D.3
Tavernelli, I.4
Rothlisberger, U.5
-
41
-
-
23844538666
-
Ab initio molecular-dynamics simulation of aqueous proton solvation and transport revisited
-
Izvekov, S.; Voth, G. A. Ab initio molecular-dynamics simulation of aqueous proton solvation and transport revisited J. Chem. Phys. 2005, 123, 044505
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 044505
-
-
Izvekov, S.1
Voth, G.A.2
-
42
-
-
79957596842
-
Using force-matching to reveal essential differences between density functionals in ab initio molecular dynamics simulations
-
Izvekov, S.; Swanson, J. M. J. Using force-matching to reveal essential differences between density functionals in ab initio molecular dynamics simulations J. Chem. Phys. 2011, 134, 194109
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 194109
-
-
Izvekov, S.1
Swanson, J.M.J.2
-
43
-
-
22944439420
-
The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water
-
VandeVondele, J.; Mohamed, F.; Krack, M.; Hutter, J.; Sprik, M.; Parrinello, M. The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water J. Chem. Phys. 2005, 122, 14515
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 14515
-
-
Vandevondele, J.1
Mohamed, F.2
Krack, M.3
Hutter, J.4
Sprik, M.5
Parrinello, M.6
-
44
-
-
69549116877
-
Isobaric-isothermal molecular dynamics simulations utilizing density functional theory: An assessment of the structure and density of water at near-ambient conditions
-
Schmidt, J.; VandeVondele, J.; Kuo, I. F. W.; Sebastiani, D.; Siepmann, J. I.; Hutter, J.; Mundy, C. J. Isobaric-isothermal molecular dynamics simulations utilizing density functional theory: An assessment of the structure and density of water at near-ambient conditions J. Phys. Chem. B 2009, 113, 11959-11964
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 11959-11964
-
-
Schmidt, J.1
Vandevondele, J.2
Kuo, I.F.W.3
Sebastiani, D.4
Siepmann, J.I.5
Hutter, J.6
Mundy, C.J.7
-
45
-
-
0001108871
-
Ab initio study of hydrogen-bonded complexes of small organic molecules with water
-
Rablen, P. R.; Lockman, J. W.; Jorgensen, W. L. Ab initio study of hydrogen-bonded complexes of small organic molecules with water J. Phys. Chem. A 1998, 102, 3782-3797
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 3782-3797
-
-
Rablen, P.R.1
Lockman, J.W.2
Jorgensen, W.L.3
-
46
-
-
77952697898
-
Simulating proton transport through a simplified model for trans-membrane proteins
-
Shepherd, L. M. S.; Morrison, C. A. Simulating proton transport through a simplified model for trans-membrane proteins J. Phys. Chem. B 2010, 114, 7047-7055
-
(2010)
J. Phys. Chem. B
, vol.114
, pp. 7047-7055
-
-
Shepherd, L.M.S.1
Morrison, C.A.2
-
47
-
-
0002300553
-
Hydrogen-bond kinetics in liquid water
-
Luzar, A.; Chandler, D. Hydrogen-bond kinetics in liquid water Nature 1996, 379, 55-57
-
(1996)
Nature
, vol.379
, pp. 55-57
-
-
Luzar, A.1
Chandler, D.2
-
48
-
-
28444456034
-
Secondary structure sensitivity of hydrogen bond lifetime dynamics in the protein hydration layer
-
Bandyopadhyay, S.; Chakraborty, S.; Bagchi, B. Secondary structure sensitivity of hydrogen bond lifetime dynamics in the protein hydration layer J. Am. Chem. Soc. 2005, 127, 16660-16667
-
(2005)
J. Am. Chem. Soc.
, vol.127
, pp. 16660-16667
-
-
Bandyopadhyay, S.1
Chakraborty, S.2
Bagchi, B.3
-
49
-
-
83455238078
-
Local heterogeneous dynamics of water around lysozyme: A computer simulation study
-
Sinha, S. K.; Bandyopadhyay, S. Local heterogeneous dynamics of water around lysozyme: A computer simulation study Phys. Chem. Chem. Phys. 2012, 14, 899-913
-
(2012)
Phys. Chem. Chem. Phys.
, vol.14
, pp. 899-913
-
-
Sinha, S.K.1
Bandyopadhyay, S.2
-
50
-
-
49649120885
-
Special pair dance and partner selection: Elementary steps in proton transport in liquid water
-
Markovitch, O.; Chen, H.; Izvekov, S.; Paesani, F.; Voth, G. A.; Agmon, N. Special pair dance and partner selection: Elementary steps in proton transport in liquid water J. Phys. Chem. B 2008, 112, 9456-9466
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 9456-9466
-
-
Markovitch, O.1
Chen, H.2
Izvekov, S.3
Paesani, F.4
Voth, G.A.5
Agmon, N.6
-
51
-
-
84869020302
-
A Modified QM/MM hamiltonian with the self-consistent-charge density-functional-tight-binding theory for highly charged QM regions
-
Hou, G. H.; Zhu, X.; Elstner, M.; Cui, Q. A Modified QM/MM hamiltonian with the self-consistent-charge density-functional-tight-binding theory for highly charged QM regions J. Chem. Theory. Comput. 2012, 8, 4293-4304
-
(2012)
J. Chem. Theory. Comput.
, vol.8
, pp. 4293-4304
-
-
Hou, G.H.1
Zhu, X.2
Elstner, M.3
Cui, Q.4
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