Junchao Xia

TL;DR: It is found that water is closely associated with the anions and that its presence enhances both the translational and rotational dynamics of the IL.

TL;DR: In this article, the second-moment approximation of tight-binding scheme has been used to study the relationship between the resulting crystallization microstructure of the liquid copper and the cooling rate.

TL;DR: The architecture of a software for performing asynchronous replica exchange molecular simulations on volunteered computing grids and heterogeneous high performance clusters is described and applications of the software for the modeling of association equilibria of supramolecular and macromolecular complexes are illustrated.

TL;DR: The performance of the potential of mean force method and the double decoupling method for computing absolute binding free energies for charged ligands at an allosteric site of HIV-1 integrase, which has emerged in recent years as a promising target for developing antiviral therapy.

TL;DR: A Markov state model of replica exchange (MSMRE) is constructed using long molecular dynamics simulations of a host-guest binding system as an example, in order to study how different implementations of the replica exchange cycle can affect the sampling efficiency.