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.
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| Title: | 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. |
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| Authors: | Xue B; Shenzhen Jingtai Technology Co., Ltd. (XtalPi), Floor 3, Sf Industrial Plant, No. 2 Hongliu Road, Fubao Community, Fubao Street, Futian District, Shenzhen 518045, China., Yang Q; Medicine Design, Pfizer Inc., 1 Portland Street, Cambridge, Massachusetts 02139, United States., Zhang Q; Shenzhen Jingtai Technology Co., Ltd. (XtalPi), Floor 3, Sf Industrial Plant, No. 2 Hongliu Road, Fubao Community, Fubao Street, Futian District, Shenzhen 518045, China., Wan X; Shenzhen Jingtai Technology Co., Ltd. (XtalPi), Floor 3, Sf Industrial Plant, No. 2 Hongliu Road, Fubao Community, Fubao Street, Futian District, Shenzhen 518045, China., Fang D; Shenzhen Jingtai Technology Co., Ltd. (XtalPi), Floor 3, Sf Industrial Plant, No. 2 Hongliu Road, Fubao Community, Fubao Street, Futian District, Shenzhen 518045, China., Lin X; Shenzhen Jingtai Technology Co., Ltd. (XtalPi), Floor 3, Sf Industrial Plant, No. 2 Hongliu Road, Fubao Community, Fubao Street, Futian District, Shenzhen 518045, China., Sun G; Shenzhen Jingtai Technology Co., Ltd. (XtalPi), Floor 3, Sf Industrial Plant, No. 2 Hongliu Road, Fubao Community, Fubao Street, Futian District, Shenzhen 518045, China., Gobbo G; XtalPi Inc., 245 Main Street, Cambridge, Massachusetts 02142, United States., Cao F; Shenzhen Jingtai Technology Co., Ltd. (XtalPi), Floor 3, Sf Industrial Plant, No. 2 Hongliu Road, Fubao Community, Fubao Street, Futian District, Shenzhen 518045, China., Mathiowetz AM; Medicine Design, Pfizer Inc., 1 Portland Street, Cambridge, Massachusetts 02139, United States., Burke BJ; Medicine Design, Pfizer Inc., 10777 Science Center Drive, San Diego, California 92121, United States., Kumpf RA; Medicine Design, Pfizer Inc., 10777 Science Center Drive, San Diego, California 92121, United States., Rai BK; Machine Learning and Computational Sciences, Pfizer Inc., 610 Main Street, Cambridge, Massachusetts 02139, United States., Wood GPF; Pharmaceutical Science Small Molecule, Pfizer Inc., Eastern Point Road, Groton, Connecticut 06340, United States., Pickard FC 4th; Pharmaceutical Science Small Molecule, Pfizer Inc., Eastern Point Road, Groton, Connecticut 06340, United States., Wang J; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States., Zhang P; Shenzhen Jingtai Technology Co., Ltd. (XtalPi), Floor 3, Sf Industrial Plant, No. 2 Hongliu Road, Fubao Community, Fubao Street, Futian District, Shenzhen 518045, China., Ma J; Shenzhen Jingtai Technology Co., Ltd. (XtalPi), Floor 3, Sf Industrial Plant, No. 2 Hongliu Road, Fubao Community, Fubao Street, Futian District, Shenzhen 518045, China., Jiang YA; XtalPi Inc., 245 Main Street, Cambridge, Massachusetts 02142, United States., Wen S; Shenzhen Jingtai Technology Co., Ltd. (XtalPi), Floor 3, Sf Industrial Plant, No. 2 Hongliu Road, Fubao Community, Fubao Street, Futian District, Shenzhen 518045, China., Hou X; Medicine Design, Pfizer Inc., 1 Portland Street, Cambridge, Massachusetts 02139, United States., Zou J; Shenzhen Jingtai Technology Co., Ltd. (XtalPi), Floor 3, Sf Industrial Plant, No. 2 Hongliu Road, Fubao Community, Fubao Street, Futian District, Shenzhen 518045, China., Yang M; Shenzhen Jingtai Technology Co., Ltd. (XtalPi), Floor 3, Sf Industrial Plant, No. 2 Hongliu Road, Fubao Community, Fubao Street, Futian District, Shenzhen 518045, China. |
| Source: | Journal of chemical theory and computation [J Chem Theory Comput] 2024 Jan 23; Vol. 20 (2), pp. 799-818. Date of Electronic Publication: 2023 Dec 29. |
| Publication Type: | Journal Article |
| Journal Info: | Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE |
| Database: | MEDLINE Ultimate |
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