G-protein coupled receptors (GPCRs) are the most common family of transmembrane receptors in humans. Bioinformatics-based approaches have provided accurate structural predictions of these proteins in complex with their agonist/antagonists when reliable template could be identified. Unfortunately, the average sequence identity across GPCR’s is in the majority of cases below 20%. In these cases, ...

In the present study, potential of finite element based molecular structural mechanics (MSM) for evaluating stress concentration factor of single-layered graphene sheets (SLGSs) with elliptical vacancies is successfully addressed. The MSM approach mimics the interatomic forces of the nanostructure by defining an equivalent frame structure containing beam elements. To obtain the mechanical and c...

Folic acid N-[4-(2-Amino-4-hydroxypteridinyl-(6)-methylamino)-benzoyl]-Laminoglutaric acid (Figure 1) is a fundamental coenzyme involved in onecarbon unit transfer processes. The solid state conformation of folic acid has been defined but there have been few investigations on the structure of this coenzyme in solution^. by Nuclear Magnetic Resonance (NMR). Information on dynamical motion, magne...

We provide an overview of the IMPACT molecular mechanics program with an emphasis on recent developments and a description of its current functionality. With respect to core molecular mechanics technologies we include a status report for the fixed charge and polarizable force fields that can be used with the program and illustrate how the force fields, when used together with new atom typing an...