Artur B. Adib, Ph.D.
LABORATORY CHEMICAL PHYSICS
NIDDK, National Institutes of Health
Building 5, Room 130
5 Memorial Dr.
Bethesda, MD 20892-0520
Education / Previous Training and Experience:
B.S., Universidade Federal do Ceará, Brazil, 2001
Ph.D., Brown University, 2006
Since proteins and nucleic acids are not static entities but rather dynamical many-particle systems subject to thermal motion, important insights into their structure and function can be obtained with the aid of thermo-statistical simulations. Although much has been learned already about biological molecules from such simulations, further progress has been hampered by the prohibitively large time-scales and number of degrees of freedom required to describe such molecules and their aqueous environment. The overall goal of our research is to mitigate this issue by revisiting the basic methods and models that underpin these simulations, ultimately bringing the study of complex biological molecules to within the reach of present computational capabilities. More specifically, current research focus involves the development of novel Monte Carlo and Molecular Dynamics strategies to address rare-event problems, of effective solvent models of low dimensionality, and of exact nonequilibrium methods for free energy estimation. Given the close connection between the last topic and recent experiments with individual bio-molecules, part of our effort also goes into the theoretical design and analysis of single-molecule experiments.
1. Minh DDL, Adib AB Optimized free energies from bidirectional single-molecule force spectroscopy. Phys Rev Lett (100): 180602, 2008. [Full Text/Abstract]
2. Adib AB Free energy surfaces from nonequilibrium processes without work measurement. J Chem Phys (124): 144111, 2006. [Full Text/Abstract]
3. Adib AB Symmetry relations in chemical kinetics arising from microscopic reversibility. Phys Rev Lett (96): 028307, 2006. [Full Text/Abstract]
4. Adib AB Entropy and density of states from isoenergetic nonequilibrium processes. Phys Rev E Stat Nonlin Soft Matter Phys (71): 056128, 2005. [Full Text/Abstract]
5. Adib AB, Jarzynski C Unbiased estimators for spatial distribution functions of classical fluids. J Chem Phys (122): 14114, 2005. [Full Text/Abstract]
Page last updated: May 22, 2008