Benchmarking ensemble docking methods in D3R Grand Challenge 4 Jessie Low GanDhruv KumarChristopher T. Lee OriginalPaper Open access 24 February 2022 Pages: 87 - 99
Explicit solvation thermodynamics in ionic solution: extending grid inhomogeneous solvation theory to solvation free energy of salt–water mixtures Franz WaiblJohannes KramlKlaus R. Liedl OriginalPaper Open access 15 January 2022 Pages: 101 - 116
Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure Benjamin RiesKarl NormakSereina Riniker OriginalPaper Open access 03 January 2022 Pages: 117 - 130
Contact networks in RNA: a structural bioinformatics study with a new tool Parthajit RoyDhananjay Bhattacharyya OriginalPaper 21 January 2022 Pages: 131 - 140
Exploring the interaction mechanism between antagonist and the jasmonate receptor complex by molecular dynamics simulation Mengqi CuiKun ZhangJuan Du OriginalPaper 20 January 2022 Pages: 141 - 155