Abstract: We present a method for simultaneous three-dimensional (3D) structure generation and pharmacophorebased alignment using a self-organizing algorithm called Stochastic Prox...
Abstract: With today’s available computer power, free energy calculations from equilibrium molecular dynamics simulations “via counting” become feasible for an increasing num...
Abstract: Molecular dynamics simulations of the RN24 peptide, which includes a diverse set of structurally heterogeneous states, are carried out in explicit solvent. Two approaches...
Luca Monticelli, Eric J. Sorin, D. Peter Tieleman,...
Abstract—The prospect of new biological and industrial applications that require communication in micro-scale, encourages research on the design of bio-compatible communication n...
Arash Einolghozati, Mohsen Sardari, Ahmad Beirami,...