Molecular Modeling at the Atomic Scale: Methods and Applications in Quantitative Biology

ISBN-13: 9780367576073 / Angielski / Miękka / 2020 / 388 str.

Ruhong Zhou

Opis

This timely summary reflects the recent advances in bridging novel algorithms and high performance computing with characterization of important biological processes, such as folding dynamics of key proteins.

Spis treści

Introduction. I. Advanced Simulation Techniques. Novel sampling algorithms for molecular dynamics. Advanced free energy perturbation techniques. Massively parallel supercomputers and software for molecular dynamics. Development of modern polarizable force fields. MM-QM methods for enzymatic reactions. II. Self-Assembly of Biomolecules. Protein folding dynamics and pathways. Folding kinetics with Markov State Models. RNA folding. Misfolding and aggregation. III. Biomolecular Interactions. Protein-protein interactions. Protein-nanoparticle interactions. Ligand-receptor binding. RNA(DNA)-protein interactions. IV. Other Applications in Molecular Biology. Modeling of DNA sequencing with nanopore. Biological (confined) water dynamics. Enzymatic reaction pathways.

O autorze

Ruhong Zhou