The cellular membrane constitutes one of the most fundamental compartments of a living
cell, where key processes such as selective transport of material and exchange of …

In this paper we show the possibility of using very mild stochastic dam** to stabilize long
time step integrators for Newtonian molecular dynamics. More specifically, stable and …

The inability to rapidly generate accurate and robust parameters for novel chemical matter
continues to severely limit the application of molecular dynamics simulations to many …

A rigorous formulation of the solvation forces (first derivatives) associated with the
electrostatic free energy calculated from numerical solutions of the linearized Poisson …

Longitudinal and transverse 15N NMR relaxation times in human ubiquitin have been
measured at 600-MHz'H frequency with a reproducibility of betterthan 1%. Two …

A generalized hybrid orbital (GHO) method has been developed at the semiempirical level
in combined quantum mechanical and molecular mechanical (QM/MM) calculations. In this …

This work presents an all-atom molecular dynamics simulation of a complete virus, the
satellite tobacco mosaic virus. Simulations with up to 1 million atoms for over 50 ns …

An analytical treatment of the continuum model for electrostatic solvation is presented and
shown to be in good agreement with numerical finite-difference continuum calculations for …

Viruses are a class of complex and dynamic macromolecular machines that can virtually
infect all known life forms in the biosphere. This remarkable complexity results from a unique …

The blue-light photoreceptor photoactive yellow protein (PYP) undergoes a self-contained
light cycle. The atomic structure of the bleached signaling intermediate in the light cycle of …