2 papers
q-bio.BM2020
Configurational Entropy of Folded Proteins and its Importance for Intrinsically Disordered Proteins
Meili Liu, Akshaya K. Das, James Lincoff +5
Many pairwise additive force fields are in active use for intrinsically disordered proteins (IDPs) and regions (IDRs), some of which modify energetic terms to improve description o…
math.NA2019
Convergence of Stochastic-extended Lagrangian molecular dynamics method for polarizable force field simulation
Dong An, Sara Y. Cheng, Teresa Head-Gordon +2
Extended Lagrangian molecular dynamics (XLMD) is a general method for performing molecular dynamics simulations using quantum and classical many-body potentials. Recently several n…