very interesting article by Prof. Karplus’ lab: development, implementation, and performance of a hydration shell model in the spirit of PHS of Beglov and Roux and applied it to microsecond MD simulations of protein systems of various sizes

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  • V. Ovchinnikov, S. Conti, E.Y. Lau, F.C. Lightstone, and M. Karplus, "Microsecond Molecular Dynamics Simulations of Proteins Using a Quasi-Equilibrium Solvation Shell Model", Journal of Chemical Theory and Computation, 2020. http://dx.doi.org/10.1021/acs.jctc.9b01072
  • [new paper by Timothy F. Jamison and Klavs F. Jensen]

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  • C.W. Coley, D.A. Thomas, J.A.M. Lummiss, J.N. Jaworski, C.P. Breen, V. Schultz, T. Hart, J.S. Fishman, L. Rogers, H. Gao, R.W. Hicklin, P.P. Plehiers, J. Byington, J.S. Piotti, W.H. Green, A.J. Hart, T.F. Jamison, and K.F. Jensen, "A robotic platform for flow synthesis of organic compounds informed by AI planning", Science, vol. 365, pp. eaax1566, 2019. http://dx.doi.org/10.1126/science.aax1566