Bruce J. Berne

from Wikipedia, the free encyclopedia

Bruce J. Berne (born March 8, 1940 in New York City ) is an American chemist ( theoretical chemistry , statistical mechanics , computer simulation, biophysical chemistry).

Berne graduated from Brooklyn College with a bachelor's degree in chemistry in 1961 and received a doctorate in physical chemistry (chemical physics) from the University of Chicago in 1964 under Stuart A. Rice . As a post-doctoral student and NATO fellow in 1965, he worked with Ilya Prigogine at the Free University of Brussels. From 1966 he was an assistant professor at Columbia University , where he was an associate professor in 1969 and a professor in 1972.

He deals with the development of the computer simulation of molecules (molecular dynamics, quantum Monte Carlo method) with consideration of their biological activity and the simulation of liquids on a molecular level. He showed how to use memory functions in the non-Markov dynamics of liquids. Around 1967 he and his student George Harp developed some of the first molecular dynamics simulations of liquids (diatomic liquids and time dependence of the molecular reorientation of the molecules). He dealt with time correlations, memory functions, light scattering, theory of quantum fluids, hydrophobic effects and polarizable force fields for water and complex molecules. Most recently he has been working on the biophysics of proteins and protein-ligand binding.

In 1995 he received the American Chemical Society Award in Theoretical Chemistry , in 2001 the Joseph O. Hirschfelder Prize and for 2017 he received the Peter Debye Award . In 2009 he received the Mulliken Medal from the University of Chicago and in 2002 the Joel Henry Hildebrand Award in theoretical and experimental chemistry of liquids from the ACS. He is a Fellow of the American Physical Society , the American Chemical Society , the National Academy of Sciences , the American Academy of Arts and Sciences, and the American Association for the Advancement of Science . From 1967 to 1970 he was a Sloan Research Fellow and 1972 Guggenheim Fellow . In 1972/73 and from 1978 to 1980 he was visiting professor at Tel Aviv University. In 1994 he was Miller Research Professor at Berkeley . In 2005 and 2008 he received an IBM Research Achievement Award.

He was a Sackler Distinguished Lecturer at the University of Tel Aviv and received a Humboldt Research Award with which he was at the University of Augsburg in 1992. In 1988/89 he chaired the ACS theoretical chemistry sub-committee.

Fonts (selection)

Books:

  • with Robert Pecora: Dynamic Light Scattering: With Applications to Chemistry, Biology, and Physics, Wiley 1976, Dover 2013
  • Editor with Giovanni Ciccotti, David F. Coker: Classical and Quantum Dynamics in Condensed Phase Simulations, World Scientific, 1998

Essays:

  • with Harp: Linear- and Angular-Momentum Autocorrelation Functions in Diatomic Liquids, J. Chem. Phys., Volume 49, 1968, p. 1249
  • with Pechukas, Harp: Molecular Reorientation in Liquids and Gases, J. Chem. Phys., Volume 49, 1968, p. 3125
  • with Harp: Time-Correlation Functions, Memory Functions and Molecular Dynamics, Phys. Rev. A, Vol. 2, 1970, pp. 975-996
  • with Dieter Förster: Topics in Time Dependent Statistical Mechanics, Ann. Rev. of Phys. Chem., Vol. 22, 1971, p. 563
  • Time Correlation Functions in Condensed Media, in: H. Eyring, D. Henderson, W. Jost (Eds.), Physical Chemistry, Vol. VIII B, Academic Press 1971
  • with Philip Pechukas: Gaussian model potentials for molecular interactions, Journal of Chemical Physics, Volume 56, 1972, pp. 4213-4216
  • with C. Pangali, M. Rao: A Monte Carlo simulation of the hydrophobic interaction, Journal of Chemical Physics, Volume 71, 1979, pp. 2975-2981
  • with JG Gay: Modification of the overlap potential to mimic a linear site-site potential, Journal of Chemical Physics, Volume 74, 1981, pp. 3316-3319
  • with MF Herman, EJ Bruskin: On path integral Monte Carlo simulations, Journal of Chemical Physics, Volume 76, 1982, pp. 5150-5155
  • with D. Thirumalai: On the simulation of quantum systems: path integral methods, Annual Review of Physical Chemistry, Volume 37, 1986, pp. 401-424
  • with Michal Borkovec, John E Straub: Classical and modern methods in reaction rate theory, Journal of Chemical Physics, Volume 92, 1988, pp. 3711-3725
  • with Glenn Martyna, ME Tuckerman: Reversible multiple time scale molecular dynamics, Journal of Chemical Physics, Volume 97, 1992, pp. 1990-2001
  • with Joel Bader: Quantum and classical relaxation rates from classical simulations, Journal of Chemical Physics, Volume 100, 1994, pp. 8359-8366
  • with Mark E. Tuckerman, Glenn J. Martyna, Michael L. Klein: Efficient molecular dynamics and hybrid Monte Carlo algorithms for path integrals, Journal of Chemical Physics, Volume 99, 1993, pp. 2796-2808
  • with Steven W Rick, Steven J Stuart: Dynamical fluctuating charge force fields: Application to liquid water, Journal of Chemical Physics, Volume 101, 1994, pp. 6141-6156
  • with Zhou: Can a continuum solvent model reproduce the free energy landscape of a β-hairpin folding in water ?, Proc. Nat. Acad., Vol. 99, 2002, pp. 12777-12782
  • with Ruhong Zhou, Xuhui Huang, Claudio J Margulis: Hydrophobic collapse in multidomain protein folding, Science, Volume 305, 2004, pp. 1605-1609
  • with Jay Banks a. a .: Integrated modeling program, applied chemical theory (IMPACT), J. Computational Chemistry, Volume 26, 2005, pp. 1752-1780
  • with Pu Liu, Byungchan Kim, Richard A Friesner: Replica exchange with solute tempering: A method for sampling biological systems in explicit water, Proc. Nat. Acad., Vol. 102, 2005, pp. 13749-13754
  • with Tom Young, Robert Abel, Byungchan Kim, Richard A Friesner: Motifs for molecular recognition exploiting hydrophobic enclosure in protein – ligand binding, Proc. Nat. Acad., Vol. 104, 2007, pp. 808-813
  • with GD Harp: Correlation Functions, Advances in Chemical Physics, Volume 17, 2009, p. 63

Web links

Individual evidence

  1. ↑ Life and career data according to Pamela Kalte u. a. American Men And Women of Science , Thomson Gale 2004
  2. ↑ biographical data, publications and Academic pedigree of Bruce J. Berne at academictree.org, accessed on January 6, 2018th
  3. ↑ The pioneering work on this (Hard Sphere Gas) came from Bernie Alder and Thomas E. Wainwright in the late 1950s and simulations with more realistic potential were undertaken by Aneesur Rahman in 1964 and Loup Verlet in 1967
personal data
SURNAME Berne, Bruce J.
BRIEF DESCRIPTION American chemist
DATE OF BIRTH March 8, 1940
PLACE OF BIRTH New York City