1. INTRODUCTION AND OVERVIEW The transfer and transport of electrons through
biological matter is one of the key steps underlying cellular energy harvesting, storage, and …

We present an implementation of explicit solvent all atom classical molecular dynamics (MD)
within the AMBER program package that runs entirely on CUDA-enabled GPUs. First …

We present an implementation of generalized Born implicit solvent all-atom classical
molecular dynamics (MD) within the AMBER program package that runs entirely on CUDA …

The quest for a G-quadruplex specific fluorescent sensor among other DNA forms under
physiological salt conditions has been addressed in this article. We demonstrate for the first …

The generalized Born (GB) model is one of the fastest implicit solvent models, and it has
become widely adopted for Molecular Dynamics (MD) simulations. This speed comes with …

We present a refinement of the backbone torsion parameters ε and ζ of the Cornell et al.
AMBER force field for DNA simulations. The new parameters, denoted as εζOL1, were …

The RNA hairpin loops represent important RNA topologies with indispensable biological
functions in RNA folding and tertiary interactions. 5′-UNCG-3′ and 5′-GNRA-3′ RNA …

Ulotaront (SEP-363856) is a trace-amine associated receptor 1 (TAAR1) agonist with 5-
HT1A receptor agonist activity in Phase 3 clinical development, with FDA Breakthrough …

On the basis of structures of known topoisomerase II catalytic inhibitors and initial molecular
docking studies, bicyclic N-fused aminoimidazoles were predicted as potential …

Dynamic covalent chemistry (DCC) provides an intriguing and highly efficient approach for
building molecules that are usually thermodynamically favored. However, the DCC methods …