support for rudimentary loop model-building to include residues missing in a PDB file but present in the crystallized protein sequence; support for glycans and non-covalently linked sugars and other ...

Theoretical and Computational Biophysics Group, Beckman Institute, and Department of Physics, University of Illinois at Urbana−Champaign, Urbana, Illinois 61801, United States Theoretical and ...

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Atomistic molecular dynamics (MD) simulations have become an indispensable tool for ...

Hybrid methods that combine quantum mechanics (QM) and molecular mechanics (MM) can be applied to studies of reaction mechanisms in locations ranging from active sites of small enzymes to multiple ...