1549380323-Statistical Mechanics Theory and Molecular Simulation

(jair2018) #1
References 683

Langevin, P. (1908). Sur la th ́eorie du mouvement Brownien.Comptes rendus heb-
domadaires des s ́eances de l’academie des sciences, 146 , 530.
Lee, H. S. and Tuckerman, M. E. (2006). Structure of liquid waterat ambient tem-
perature fromab initiomolecular dynamics performed in the complete basis set
limit.J. Chem. Phys., 125 , 154507.
Lee, H.-S. and Tuckerman, M. E. (2007). Dynamical properties ofliquid water from
ab initiomolecular dynamics performed in the complete basis set limit.J. Chem.
Phys., 126 , 164501.
Lee, S. (1994). The convergence of complex Langevin simulations. Nucl. Phys.
B, 413 , 827.
Lees, A. W. and Edwards, F. (1972). The computer study of transport processes
under extreme conditions.J. Phys. C, 5 , 1921.
Lennard-Jones, J. E. (1924). On the determination of molecular force fields. Proc.
Royal Soc. London A, 106 , 463.
Levine, A. M., Shapiro, M., and Pollak, E. (1988). Hamiltonian theory for vibrational
dephasing rates of small molecules in liquids.J. Chem. Phys., 88 , 1959.
Liphardt, J., Dumont, S., Smith, S. B., Tinoco, I., and Bustamante, C. (2002). Equi-
librium information from nonequilibrium measurements in an experimental test of
Jarzynski’s equality.Science, 296 , 1832.
Liu, P., Kim, B., Friesner, R. A., and Berne, B. J. (2005). Replica exchange with
solute tempering: A method for sampling biological systems in explicit water.Proc.
Natl. Acad. Sci. U.S.A., 102 , 13749–13754.
Liu, Y. and Tuckerman, M. E. (2000). Generalized Gaussian momentthermostat-
ting: A new continuous dynamical approach to the canonical ensemble. J. Chem.
Phys., 112 , 1685.
Liu, Z. H. and Berne, B. J. (1993). Electron solvation in methane and ethane. J.
Chem. Phys., 99 , 9054.
Ma, Q., Izaguirre, J. A., and Skeel, R. D. (2003). Verlet-I/r-RESPA/Impulse is limited
by nonlinear instabilities.SIAM J. Sci. Comput., 24 , 1951.
Ma, S. K. (1976). Modern Theory of Critical Phenomena. Benjamin/Cummings,
Reading, MA.
MacKerell, A., Jr., Bashford, D., Bellott, M., Dumbrack, R.L., Evanseck, J.D., Field,
M.J., Fischer, S., Guo, H., Ha, S., Joseph-McCarthy, D., Kcuhnir, L., Kuczera, K.,
Lau, F.T.K., Mattos, C., Michnick, S., Ngo, T., Nguyen, D.T., Prodhom, B., Reiher,
W.E., III, Roux, B., Schlenkrich, M., Smith, J.C., Stote, R., Straub, J.,Watanabe,
M., Wiorkiewicz-Kuczera, J., Yin, D., and Karplus, M. (1998). All-atomempirical
potential for molecular modeling and dynamics studies of proteins.J. Phys. Chem.
B, 102 , 3586.
Manousiouthakis, V. I. and Deam, M. W. (1999). Strict detailed balance is unneces-
sary in Monte Carlo simulation.J. Chem. Phys., 110 , 2753.
Maragliano, L. and Vanden-Eijnden, E. (2006). A temperature accelerated method
for sampling free energy and determining reaction paths in rare event simulations.
Chem. Phys. Lett., 426 , 168.
Marinari, E. and Parisi, G. (1992). Simulated Tempering: A New MonteCarlo
Scheme.Europhys. Lett., 19 , 451.

Free download pdf