Michael J. Schnieders

TL;DR: It is shown that the AMOEBA force field is in fact a significant improvement over fixed charge models for small molecule structural and thermodynamic observables in particular, although further fine-tuning is necessary to describe solvation free energies of drug-like small molecules, dynamical properties away from ambient conditions, and possible improvements in aromatic interactions.

TL;DR: The Tinker software, currently released as version 8, is a modular molecular mechanics and dynamics package written primarily in a standard, easily portable dialect of Fortran 95 with OpenMP extensions, which supports a wide variety of force fields.

TL;DR: The Deafness Variation Database is developed, a comprehensive, open-access resource that integrates all available genetic, genomic, and clinical data together with expert curation to generate a single classification for each variant in 152 genes implicated in syndromic and non-syndromic deafness.

TL;DR: The solvation of biomolecules with a computational biophysics view toward describing the phenomenon is discussed, and the main focus lies on the computational aspect of the models.

TL;DR: Tinker-HP is massively parallel software dedicated to polarizable molecular dynamics and its successor, Tinker-HP2, aims to address the challenge of integrating parallel NoSQL data stores to solve the challenges of discrete-time molecular dynamics.