Monosaccharide derivatives such as xylose, fucose, N-acetylglucosamine (GlcNAc), N-acetylgalactosamine (GlaNAc), glucuronic acid, iduronic acid, and N-acetylneuraminic acid (Neu5Ac) are important components of eukaryotic glycans. The present work details development of force-field parameters for these monosaccharides and their covalent connections to proteins via O-linkages to serine or threoni...

Molecular dynamics simulations of membrane proteins have provided deeper insights into their functions and interactions with surrounding environments at the atomic level. However, compared to solvation of globular proteins, building a realistic protein/membrane complex is still challenging and requires considerable experience with simulation software. Membrane Builder in the CHARMM-GUI website ...

The peroxisome proliferator-activated receptor γ (PPARγ) ligands are important therapeutic drugs for the treatment of type 2 diabetes, obesity and cardiovascular diseases. In particular, partial agonists and non-agonists are interesting targets to reduce glucose levels, presenting few side effects in comparison to full agonists. In this work, we present a set of CHARMM-based parameters of a mol...

In many scientific applications, arrays containing data are indirectly indexed through indirection arrays. Such scientific applications are called irregular programs and are a distinct class of applications that require special techniques for parallelization. This paper presents a library called CHAOS, which helps users implement irregular programs on distributed memory message-passing machines...

Biomolecular simulations enabled by massively parallel supercomputers such as BlueGene/L promise to bridge the gap between the currently accessible simulation time scale and the experimental time scale for many important protein folding processes. In this study, molecular dynamics simulations were carried out for both the wild-type and the mutant hen lysozyme (TRP62GLY) to study the single muta...

The Paragon MP node ooers increased performance through an extra i860 CPU. The nodes's three i860 CPU's are connected by shared memory meaning that programmers must deal with both shared memory and message passing programming. To help application programmers deal with this added complexity, this paper describes the Paragon MP port of CHARMM (a large molecular dynamics program). A range of issue...

This paper is concerned with the implementation of the molecular dynamics code, CHARMM, on massively parallel distributed-memory computer architectures using a data-parallel approach. The implementation is carried out by creating a set of software tools, which provide an interface between the parallelization issues and the sequential code. Large practical MD problems is solved on the Intel iPSC...

Abstract This paper reviews Irradiation-Driven Molecular Dynamics (IDMD)—a novel computational methodology for atomistic simulations of the irradiation-driven transformations complex molecular systems implemented in MBN Explorer software package. Within IDMD framework, various quantum processes occurring irradiated are treated as random, fast and local incorporated into classical MD framework a...