METHODOLOGICAL ADVANCES IN MOLECULAR-DYNAMICS SIMULATIONS OF BIOLOGICAL-SYSTEMS

New advances in the techniques used to simulate specific statistical ensembles provide molecular dynamics algorithms that permit rigorous connections to be made between thermodynamic observables and calculated quantities in simulations of biological molecules. The complete inclusion of electrostatic forces in simulations also improves the comparison between calculations of simple structural measures in crystals and X-ray crystallographic results. These advances coupled with the ongoing development of more accurate inter/intramolecular forcefields with enhanced accuracy provide guidelines and benchmarks for comparison as we move to study more complicated biological problems.