Biomolecular simulation is increasingly central to understanding and designing biological
molecules and their interactions. Detailed, physics‐based simulation methods are …

Computation based on molecular models is playing an increasingly important role in
biology, biological chemistry, and biophysics. Since only a very limited number of properties …

Essentials of Computational Chemistry provides a balanced introduction to this dynamic
subject. Suitable for both experimentalists and theorists, a wide range of samples and …

Molecular-dynamics simulations were carried out for the SPC, SPCE, TIP4P, and TIP5P
models of water at 298 K. From these results we determine the following quantities: the …

We use explicit solvent molecular dynamics simulations to estimate free energy, enthalpy,
and entropy changes along the cavity− ligand association coordinate for a set of seven …

We review recent developments in our understanding of molecular recognition and ligand
association, focusing on two major viewpoints:(a) studies that highlight new physical insight …

Most aqueous biological and technological systems contain solvated ions. Atomistic explicit-
water simulations of ionic solutions rely crucially on accurate ionic force fields, which contain …

Computer simulation of molecular systems enables structure–energy–function relationships
of molecular processes to be described at the sub‐atomic, atomic, supra‐atomic, or supra …

With the emergence of atomic-resolution crystal structures of bacterial ribosomal subunits,
major advances in eliciting structure–function relationships of the translation process are …

A method is presented for extracting the configurational entropy of solute molecules from
molecular dynamics simulations, in which the entropy is computed as an expansion of …