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Development and Comprehensive Benchmark of a High-Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calculation.
Xue B, Yang Q, Zhang Q, Wan X, Fang D, Lin X, Sun G, Gobbo G, Cao F, Mathiowetz AM, Burke BJ, Kumpf RA, Rai BK, Wood GPF, Pickard FC 4th, Wang J, Zhang P, Ma J, Jiang YA, Wen S, Hou X, Zou J, Yang M. Xue B, et al. Among authors: pickard fc 4th. J Chem Theory Comput. 2024 Jan 23;20(2):799-818. doi: 10.1021/acs.jctc.3c00920. Epub 2023 Dec 29. J Chem Theory Comput. 2024. PMID: 38157475
Kinetic Modeling of API Oxidation: (2) Imipramine Stress Testing.
Wu H, Grinberg Dana A, Ranasinghe DS, Pickard FC 4th, Wood GPF, Zelesky T, Sluggett GW, Mustakis J, Green WH. Wu H, et al. Among authors: pickard fc 4th. Mol Pharm. 2022 May 2;19(5):1526-1539. doi: 10.1021/acs.molpharmaceut.2c00043. Epub 2022 Apr 18. Mol Pharm. 2022. PMID: 35435696
Kinetic Modeling of API Oxidation: (1) The AIBN/H2O/CH3OH Radical "Soup".
Grinberg Dana A, Wu H, Ranasinghe DS, Pickard FC 4th, Wood GPF, Zelesky T, Sluggett GW, Mustakis J, Green WH. Grinberg Dana A, et al. Among authors: pickard fc 4th. Mol Pharm. 2021 Aug 2;18(8):3037-3049. doi: 10.1021/acs.molpharmaceut.1c00261. Epub 2021 Jul 8. Mol Pharm. 2021. PMID: 34236207
Machine Learning Force Field Parameters from Ab Initio Data.
Li Y, Li H, Pickard FC 4th, Narayanan B, Sen FG, Chan MKY, Sankaranarayanan SKRS, Brooks BR, Roux B. Li Y, et al. Among authors: pickard fc 4th. J Chem Theory Comput. 2017 Sep 12;13(9):4492-4503. doi: 10.1021/acs.jctc.7b00521. Epub 2017 Sep 1. J Chem Theory Comput. 2017. PMID: 28800233 Free PMC article.
30 results