TeraChem was born in 2008 with the goal of providing fast on‐the‐fly electronic structure
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …

Biological membranes (biomembranes) are one of the most complicated structures that
allow life to exist. Investigating their structure, dynamics, and function is crucial for advancing …

Accurate ranking of compounds with regards to their binding affinity to a protein using
computational methods is of great interest to pharmaceutical research. Physics-based free …

We report the implementation of the thermodynamic integration method on the pmemd
module of the AMBER 16 package on GPUs (pmemdGTI). The pmemdGTI code typically …

We present a GPU implementation of the continuous constant pH molecular dynamics
(CpHMD) based on the most recent generalized Born implicit-solvent model in the pmemd …

Accurate prediction of the p K a's of protein residues is crucial to many applications in
biological simulation and drug discovery. Here, we present the use of free energy …

Modern quantum chemistry algorithms are increasingly able to accurately predict molecular
properties that are useful for chemists in research and education. Despite this progress …

There has been a resurgence of interest in free energy methods motivated by the
performance enhancements offered by molecular dynamics (MD) software written for …

In this review the authors present an overview of different molecular modeling campaigns
dealing with the study and characterization of cyclodextrins (CDs) inclusion complexes with …

Amorphous solid dispersions are considered a promising formulation strategy for the oral
delivery of poorly soluble drugs. The limiting factor for the applicability of this approach is the …