PCCP are pleased to anounce that the Insights from advanced methods in molecular dynamics themed issue is now online. This issue aims to highlight the new insights and applications that have been enabled by the use of advanced molecular dynamics techniques and potentials. The issue is guest-edited by G. Andres Cisneros (Wayne State University), Haiyan Liu (University of Science & Technology of China), Jean-Philip Piquemal (Sorbonne Université) and Pengyu Ren (University of Texas at Austin).
Read the full collection online. It includes:
Lizhe Zhu, Fu Kit Sheong, Xiangze Zeng and Xuhui Huang
Phys. Chem. Chem. Phys., 2016,18, 30228-30235
DOI: 10.1039/C6CP02545E
On the calculation of equilibrium thermodynamic properties from molecular dynamics
Peter V. Coveney and Shunzhou Wana
Phys. Chem. Chem. Phys., 2016,18, 30236-30240
DOI: 10.1039/C6CP02349E
Simulations of the water exchange dynamics of lanthanide ions in 1-ethyl-3-methylimidazolium ethyl sulfate ([EMIm][EtSO4]) and water
Yi-Jung Tu, Matthew J. Allen and G. Andrés Cisneros
Phys. Chem. Chem. Phys., 2016,18, 30323-30333
DOI: 10.1039/C6CP04957E
Calculating binding free energies of host–guest systems using the AMOEBA polarizable force field
David R. Bell, Rui Qi, Zhifeng Jing, Jin Yu Xiang, Christopher Mejias, Michael J. Schnieders, Jay W. Ponder and Pengyu Ren
Phys. Chem. Chem. Phys., 2016,18, 30261-30269
DOI: 10.1039/C6CP02509A
