computational_life_sciences

Microsecond Molecular Dynamics Simulations of Proteins Using a Quasi-Equilibrium Solvation Shell Model

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, vol. 16, pp. 1866-1881, 2020. http://dx.doi.org/10.1021/acs.jctc.9b01072
  • Machine learning in drug discovery and development part 1 – a primer

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  • A. Talevi, J.F. Morales, G. Hather, J.T. Podichetty, S. Kim, P.C. Bloomingdale, S. Kim, J. Burton, J.D. Brown, A.G. Winterstein, S. Schmidt, J.K. White, and D.J. Conrado, "Machine Learning in Drug Discovery and Development Part 1: A Primer", CPT: Pharmacometrics & Systems Pharmacology, vol. 9, pp. 129-142, 2020. http://dx.doi.org/10.1002/psp4.12491
  • High-Throughput Discovery and Evaluation of a General Catalytic Method for N-Arylation of Weakly Nucleophilic Sulfonamides

    [GSK]
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  • J. Becica, D.P. Hruszkewycz, J.E. Steves, J.M. Elward, D.C. Leitch, and G.E. Dobereiner, "High-Throughput Discovery and Evaluation of a General Catalytic Method for N-Arylation of Weakly Nucleophilic Sulfonamides", Organic Letters, vol. 21, pp. 8981-8986, 2019. http://dx.doi.org/10.1021/acs.orglett.9b03380
  • A robotic platform for flow synthesis of organic compounds informed by AI planning

    [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
  • Structure Validation of Complex Natural Products: Time to Change the Paradigm. What did Synthesis of Alstofolinine A Prove?


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  • A.G. Kutateladze, and T. Holt, "Structure Validation of Complex Natural Products: Time to Change the Paradigm. What did Synthesis of Alstofolinine A Prove?", The Journal of Organic Chemistry, vol. 84, pp. 8297-8299, 2019. http://dx.doi.org/10.1021/acs.joc.9b00969