The reversible histone acetylation and deacetylation are epigenetic phenomena that play
critical roles in the modulation of chromatin topology and the regulation of gene expression …

Molecular simulations are an excellent tool to study adsorption and diffusion in nanoporous
materials. Examples of nanoporous materials are zeolites, carbon nanotubes, clays, metal …

We present the derivation of a new molecular mechanical force field for simulating the
structures, conformational energies, and interaction energies of proteins, nucleic acids, and …

We review state-of-the-art Monte Carlo (MC) techniques for computing fluid coexistence
properties (Gibbs simulations) and adsorption simulations in nanoporous materials such as …

We describe the development, current features, and some directions for future development
of the AMBER package of computer programs. This package has evolved from a program …

We apply a new restrained electrostatic potential fit charge model (two-stage RESP) to
conformational analysis and the calculation of intermolecular interactions. Specifically, we …

Significant progress has been achieved in computational methods to treat solvent effects in
recent years. Among various techniques, the continuum solvent approach appears to be …

We present the derivation of charges of ribo-and deoxynucleosides, nucleotides, and
peptide fragments using electrostatic potentials obtained from ab initio calculations with the …

The nuclear factor CREB activates transcription of target genes in part through direct
interactions with the KIX domain of the coactivator CBP in a phosphorylation-dependent …

The 3D solution structure of the GCC‐box binding domain of a protein from Arabidopsis
thaliana in complex with its target DNA fragment has been determined by heteronuclear …