-
1
-
-
0003525155
-
-
John Wiley and Sons: New York
-
Brooks, C. L., III; Karplus, M.; Pettitt, B. M. Proteins: A theoretical perspective of dynamics, structure, and thermodynamics; John Wiley and Sons: New York, 1988; Vol. LXXI.
-
(1988)
Proteins: A Theoretical Perspective of Dynamics, Structure, and Thermodynamics
, vol.71
-
-
Brooks III, C.L.1
Karplus, M.2
Pettitt, B.M.3
-
4
-
-
0003085787
-
Isothermal molecular dynamic calculations for liquid salts
-
Woodcock, L. V. Chem. Phys. Lett. 1971, 10, 257-261. Isothermal molecular dynamic calculations for liquid salts.
-
(1971)
Chem. Phys. Lett.
, vol.10
, pp. 257-261
-
-
Woodcock, L.V.1
-
5
-
-
33750587438
-
Molecular dynamics with coupling to external bath
-
Berendsen, H. J. C.; Postma, J. P. M.; Gunsteren, W. F. v.; DiNola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684-3690. Molecular dynamics with coupling to external bath.
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 3684-3690
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
Gunsteren, W.F.V.3
DiNola, A.4
Haak, J.R.5
-
6
-
-
36749107785
-
Molecular dynamics simulations at constant pressurre and/or temperature
-
Anderson, H. C. J. Chem. Phys. 1980, 72, 2384-2393. Molecular dynamics simulations at constant pressurre and/or temperature.
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 2384-2393
-
-
Anderson, H.C.1
-
7
-
-
0000073949
-
New approach to nonequilibrium processes
-
Bergmann, P. G.; Lebowitz, J. L. Phys. Rev. 1955, 99, 578-587. New approach to nonequilibrium processes.
-
(1955)
Phys. Rev.
, vol.99
, pp. 578-587
-
-
Bergmann, P.G.1
Lebowitz, J.L.2
-
8
-
-
84926811618
-
Constant-pressure molecular dynamics for molecular systems
-
Nose, S.; Klein, M. L. Mol. Phys. 1983, 50, 1055-1076. Constant-pressure molecular dynamics for molecular systems.
-
(1983)
Mol. Phys.
, vol.50
, pp. 1055-1076
-
-
Nose, S.1
Klein, M.L.2
-
9
-
-
84943502952
-
A molecular dynamics method for simulations in the canonical ensemble
-
Nosé, S. Mol. Phys. 1984, 52, 255-268. A molecular dynamics method for simulations in the canonical ensemble.
-
(1984)
Mol. Phys.
, vol.52
, pp. 255-268
-
-
Nosé, S.1
-
10
-
-
34547809547
-
A unified formulation of the constant temperature molecular dynamics methods
-
Nosé, S. J. Chem. Phys. 1984, 81, 511 -519. A unified formulation of the constant temperature molecular dynamics methods.
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 511-519
-
-
Nosé, S.1
-
11
-
-
84855241206
-
An extension of the canonical ensemble molecular dynamics method
-
Nosé, S. Mol. Phys. 1986, 57, 187-191. An extension of the canonical ensemble molecular dynamics method.
-
(1986)
Mol. Phys.
, vol.57
, pp. 187-191
-
-
Nosé, S.1
-
12
-
-
0001538909
-
Canonical dynamics: Equilibrium phase-space distributions
-
Hoover, W. G. Phys. Rev. A 1985, 31, 1695-1697. Canonical dynamics: equilibrium phase-space distributions.
-
(1985)
Phys. Rev. A
, vol.31
, pp. 1695-1697
-
-
Hoover, W.G.1
-
13
-
-
36449000062
-
Nosé-Hoover chains: The canonical ensemble via continuous dynamics
-
Martyna, G. J.; Klein, M. L.; Tuckerman, M. E. J. Chem. Phys. 1992, 97, 2635-2643. Nosé-Hoover chains: The canonical ensemble via continuous dynamics.
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 2635-2643
-
-
Martyna, G.J.1
Klein, M.L.2
Tuckerman, M.E.3
-
14
-
-
0001008708
-
Molecular dynamics simulations of a protein in the canonical ensemble
-
Tobias, D. J.; Martyna, G. J.; Klein, M. L. J. Phys. Chem. 1993, 97, 12959-12966. Molecular dynamics simulations of a protein in the canonical ensemble.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 12959-12966
-
-
Tobias, D.J.1
Martyna, G.J.2
Klein, M.L.3
-
15
-
-
33644554078
-
Molecular dynamics simulation of tetradecyltrimethylammonium bromide monolayers at the air/water interface
-
Tarek, M.; Tobias, D. J.; Klein, M. L. J. Phys. Chem. 1995, 99, 1393-1402. Molecular dynamics simulation of tetradecyltrimethylammonium bromide monolayers at the air/water interface.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 1393-1402
-
-
Tarek, M.1
Tobias, D.J.2
Klein, M.L.3
-
16
-
-
26144434487
-
Crystal structure and pair potentials: A molecular-dynamics study
-
Parrinello, M.; Rahman, A. Phys. Rev. Lett. 1980, 45, 1196-1199. Crystal structure and pair potentials: A molecular-dynamics study.
-
(1980)
Phys. Rev. Lett.
, vol.45
, pp. 1196-1199
-
-
Parrinello, M.1
Rahman, A.2
-
17
-
-
0022236846
-
Computer simulation studies of solids
-
Klein, M. L. Annu. Rev. Phys. Chem. 1985, 36, 525-548. Computer simulation studies of solids.
-
(1985)
Annu. Rev. Phys. Chem.
, vol.36
, pp. 525-548
-
-
Klein, M.L.1
-
18
-
-
36449003554
-
Constant pressure molecular dynamics algorithm
-
Martyna, G. J.; Tobias, D. J.; Klein, M. L. J. Chem. Phys. 1994, 101, 4177-4189. Constant pressure molecular dynamics algorithm.
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 4177-4189
-
-
Martyna, G.J.1
Tobias, D.J.2
Klein, M.L.3
-
20
-
-
0000895392
-
Constant-pressure and -temperature molecular dynamics simulations of crystals of the lecithin fragments: Glycerylphosphorylcholine and dilauroylglycerol
-
Tu, K.; Tobias, D. J.; Klein, M. L. J. Phys. Chem. 1995, 99, 10035-10042. Constant-pressure and -temperature molecular dynamics simulations of crystals of the lecithin fragments: glycerylphosphorylcholine and dilauroylglycerol.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 10035-10042
-
-
Tu, K.1
Tobias, D.J.2
Klein, M.L.3
-
21
-
-
36449007836
-
Constant-pressure molecular dynamics simulation: The Langevin piston method
-
Feller, S. E.; Zhang, Y.; Pastor, R. W.; Brooks, B. R. J. Chem. Phys. 1995, 103, 4613-4621. Constant-pressure molecular dynamics simulation: the Langevin piston method.
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 4613-4621
-
-
Feller, S.E.1
Zhang, Y.2
Pastor, R.W.3
Brooks, B.R.4
-
23
-
-
33646650705
-
Reversible multiple time-scale molecular dynamics
-
Tuckerman, M.; Berne, B. J.; Martyna, G. J. J. Chem. Phys. 1992, 97, 1990-2001. Reversible multiple time-scale molecular dynamics.
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 1990-2001
-
-
Tuckerman, M.1
Berne, B.J.2
Martyna, G.J.3
-
24
-
-
36449001478
-
Molecular dynamics algorithm for multiple time scales: Systems with long-range forces
-
Tuckerman, M. E.; Berne, B. J.; Martyna, G. J. J. Chem. Phys. 1991, 94, 6811-6815. Molecular dynamics algorithm for multiple time scales: systems with long-range forces.
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 6811-6815
-
-
Tuckerman, M.E.1
Berne, B.J.2
Martyna, G.J.3
-
25
-
-
0012515413
-
Molecular dynamics in systems with multiple time scales: Systems with stiff and soft degree of freedom and with short- and long-range forces
-
Tuckerman, M. E.; Berne, B. J. J. Chem. Phys. 1991, 95, 8362-8364. Molecular dynamics in systems with multiple time scales: systems with stiff and soft degree of freedom and with short- and long-range forces.
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 8362-8364
-
-
Tuckerman, M.E.1
Berne, B.J.2
-
26
-
-
0000173007
-
Molecular dynamics algorithm for condensed systems with multiple time scales
-
Tuckerman, M. E.; Martyna, G. J.; Beme, B. J. J. Chem. Phys. 1990, 93, 1287-1291. Molecular dynamics algorithm for condensed systems with multiple time scales.
-
(1990)
J. Chem. Phys.
, vol.93
, pp. 1287-1291
-
-
Tuckerman, M.E.1
Martyna, G.J.2
Beme, B.J.3
-
27
-
-
36449009053
-
Molecular dynamics algorithm for multiple time scales: Systems with disparate masses
-
Tuckerman, M. E.; Berne, B. J.; Rossi, A. J. Chem. Phys. 1991, 94, 1465-1469. Molecular dynamics algorithm for multiple time scales: systems with disparate masses.
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 1465-1469
-
-
Tuckerman, M.E.1
Berne, B.J.2
Rossi, A.3
-
28
-
-
0004223995
-
-
University of California, San Francisco
-
Pearlman, D. A.; Case, D. A.; Caldwell, J. C.; Seibel, G. L.; Singh, U. C.; Weiner, P.; Kollman, P. A. AMBER4.1, University of California, San Francisco, 1993.
-
(1993)
AMBER4.1
-
-
Pearlman, D.A.1
Case, D.A.2
Caldwell, J.C.3
Seibel, G.L.4
Singh, U.C.5
Weiner, P.6
Kollman, P.A.7
-
29
-
-
84968520470
-
On the product of semigroups of operators
-
Trotter, H. F. Proc. of Am. Math. Soc. 1959, 10, 545-551. On the product of semigroups of operators.
-
(1959)
Proc. of Am. Math. Soc.
, vol.10
, pp. 545-551
-
-
Trotter, H.F.1
-
30
-
-
0018788297
-
The molecular structure of lecithin dihydate
-
Pearson, R. H.; Pascher, I. Nature 1979, 281, 499-501. The molecular structure of lecithin dihydate.
-
(1979)
Nature
, vol.281
, pp. 499-501
-
-
Pearson, R.H.1
Pascher, I.2
-
31
-
-
85050523580
-
-
VCH Publishers, Inc.: New York
-
Damodaran, K. V.; Merz, K. M., Jr. Renews in computational chemistry; VCH Publishers, Inc.: New York, 1994; Vol. V, pp 269-298.
-
(1994)
Renews in Computational Chemistry
, vol.5
, pp. 269-298
-
-
Damodaran, K.V.1
Merz Jr., K.M.2
-
32
-
-
85033057862
-
The pressure and pressure tensor for macromolecular systems
-
in press
-
Cheng, A.; Merz, K. M., Jr. J. Phys. Chem., in press. The pressure and pressure tensor for macromolecular systems.
-
J. Phys. Chem.
-
-
Cheng, A.1
Merz Jr., K.M.2
-
33
-
-
33646940952
-
Numerical integration of the cartesian equations of motion of a system with constraints: Molecular dynamics of n-alkanes
-
Ryckaert, J. P.; Ciccotti, G.; Berendsen, H. J. C. J. Comput. Phys. 1977, 23, 327-341. Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes.
-
(1977)
J. Comput. Phys.
, vol.23
, pp. 327-341
-
-
Ryckaert, J.P.1
Ciccotti, G.2
Berendsen, H.J.C.3
-
34
-
-
48749148224
-
Rattle: A "velocity" version of the shake algorithm for molecular dynamics calculation
-
Andersen, H. C. J. Comput. Phys. 1983, 52, 24-34. Rattle: A "velocity" version of the shake algorithm for molecular dynamics calculation.
-
(1983)
J. Comput. Phys.
, vol.52
, pp. 24-34
-
-
Andersen, H.C.1
-
35
-
-
46149128394
-
Molecular dynamics simulations of rigid molecules
-
Ciccotti, G.; Ryckaert, J. P. Comput. Phys. Rep. 1986, 4, 345-392. Molecular dynamics simulations of rigid molecules. See ref 13 cited therein.
-
(1986)
Comput. Phys. Rep.
, vol.4
, pp. 345-392
-
-
Ciccotti, G.1
Ryckaert, J.P.2
-
36
-
-
0021757436
-
A new force field for molecular mechanical simulation of nucleic acids and proteins
-
Weiner, S. J.; Kollman, P. A.; Case, D. A.; Singh, U. C.; Ghio, C.; Alagona, G.; S. Profeta, J.; Weiner, P. J. Am. Chem. Soc. 1984, 706, 765-784. A new force field for molecular mechanical simulation of nucleic acids and proteins.
-
(1984)
J. Am. Chem. Soc.
, vol.706
, pp. 765-784
-
-
Weiner, S.J.1
Kollman, P.A.2
Case, D.A.3
Singh, U.C.4
Ghio, C.5
Alagona, G.6
Profeta J, S.7
Weiner, P.8
-
37
-
-
84986533223
-
Force and virial of torsional-angle-depensent potentials
-
Bekker, H.; Berendsen, H. J. C.; van Gunsteren, W. F. J. Comput. Chem. 1995, 16, 527-533. Force and virial of torsional-angle-depensent potentials.
-
(1995)
J. Comput. Chem.
, vol.16
, pp. 527-533
-
-
Bekker, H.1
Berendsen, H.J.C.2
Van Gunsteren, W.F.3
-
38
-
-
0004016501
-
Comparison of simple potential functions for simulating liquid water
-
Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926-935. Comparison of simple potential functions for simulating liquid water.
-
(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
-
39
-
-
0024291721
-
Crystal structure of an antifreeze polypeptide and its mechanistic implications
-
Yang, D. S. C.; Sax, M.; Chakrabartty, A.; Hew, C. L. Nature 1988, 333, 232-237. Crystal structure of an antifreeze polypeptide and its mechanistic implications.
-
(1988)
Nature
, vol.333
, pp. 232-237
-
-
Yang, D.S.C.1
Sax, M.2
Chakrabartty, A.3
Hew, C.L.4
-
40
-
-
0029013417
-
Ice-binding structure and mechanism of an antifreeze protein from winter flounder
-
Sicheri, F.; Yang, D. S. C. Nature 1995, 375, 427-431. Ice-binding structure and mechanism of an antifreeze protein from winter flounder.
-
(1995)
Nature
, vol.375
, pp. 427-431
-
-
Sicheri, F.1
Yang, D.S.C.2
-
41
-
-
36049053866
-
Ensemble dependence of fluctuations with application to machine computations
-
Lebowitz, J. L.; Percus, J. K.; Verlet, L. Phys. Rev. 1967, 153, 250-254. Ensemble dependence of fluctuations with application to machine computations.
-
(1967)
Phys. Rev.
, vol.153
, pp. 250-254
-
-
Lebowitz, J.L.1
Percus, J.K.2
Verlet, L.3
-
42
-
-
0012181565
-
Measure of effective ergodic convergence in liquids
-
Mountain, R. D.; Thirumalai, D. J. Phys. Chem. 1989, 93, 6975-6979. Measure of effective ergodic convergence in liquids.
-
(1989)
J. Phys. Chem.
, vol.93
, pp. 6975-6979
-
-
Mountain, R.D.1
Thirumalai, D.2
-
43
-
-
0027675605
-
Molecular dynamics simulations of a winter flounder "anti-freeze" polypeptide in aqueous solution
-
McDonald, S. M.; Brady, J. W.; Clancy, P. Biopolymers 1993, 33, 1481-1503. Molecular dynamics simulations of a winter flounder "anti-freeze" polypeptide in aqueous solution.
-
(1993)
Biopolymers
, vol.33
, pp. 1481-1503
-
-
McDonald, S.M.1
Brady, J.W.2
Clancy, P.3
|