An overview is provided of the capabilities for the current versions of the BOSS and MCPRO
programs for molecular modeling of organic and biomolecular systems. Recent applications …

Compared with rapid accumulation of protein sequences from high-throughput DNA
sequencing, obtaining experimental 3D structures of proteins is still much more difficult …

Biomolecule-based non-covalent glasses are biocompatible and biodegradable, and offer a
sustainable alternative to conventional glass. Cyclic peptides (CPs) can serve as promising …

Recently, the concept of ligand-directed signaling—the ability of different ligands of an
individual receptor to promote distinct patterns of cellular response—has gained much …

The efficient and accurate characterization of solvent effects is a key element in the
theoretical and computational study of biological problems. Implicit solvent models …

Although peptides have many biological and biomedical implications, an accurate method
predicting their equilibrium structural ensembles from amino acid sequences and suitable …

We have revisited the protein coarse‐grained optimized potential for efficient structure
prediction (OPEP). The training and validation sets consist of 13 and 16 protein targets …

The generalized Born/surface area (GB/SA) model of Still and co-workers was originally
developed using partial atomic charges for organic molecules and ions from the OPLS …

Distributions of each amino acid in the trans‐membrane domain were calculated as a
function of the membrane normal using all currently available α‐helical membrane protein …

The central importance of solvent interactions in stabilization of specific protein structure has
long been recognized. Decades ago, Tanford and Kirkwood treated in detail the interaction …