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 |
| FullText | Text: Availability: 0 |
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| Header | DbId: mdl DbLabel: MEDLINE Ultimate An: 38157475 AccessLevel: 2 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: 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. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AU" term="%22Xue+B%22">Xue B</searchLink>; Shenzhen Jingtai Technology Co., Ltd. (XtalPi), Floor 3, Sf Industrial Plant, No. 2 Hongliu Road, Fubao Community, Fubao Street, Futian District, Shenzhen 518045, China.<br /><searchLink fieldCode="AU" term="%22Yang+Q%22">Yang Q</searchLink>; Medicine Design, Pfizer Inc., 1 Portland Street, Cambridge, Massachusetts 02139, United States.<br /><searchLink fieldCode="AU" term="%22Zhang+Q%22">Zhang Q</searchLink>; Shenzhen Jingtai Technology Co., Ltd. (XtalPi), Floor 3, Sf Industrial Plant, No. 2 Hongliu Road, Fubao Community, Fubao Street, Futian District, Shenzhen 518045, China.<br /><searchLink fieldCode="AU" term="%22Wan+X%22">Wan X</searchLink>; Shenzhen Jingtai Technology Co., Ltd. (XtalPi), Floor 3, Sf Industrial Plant, No. 2 Hongliu Road, Fubao Community, Fubao Street, Futian District, Shenzhen 518045, China.<br /><searchLink fieldCode="AU" term="%22Fang+D%22">Fang D</searchLink>; Shenzhen Jingtai Technology Co., Ltd. (XtalPi), Floor 3, Sf Industrial Plant, No. 2 Hongliu Road, Fubao Community, Fubao Street, Futian District, Shenzhen 518045, China.<br /><searchLink fieldCode="AU" term="%22Lin+X%22">Lin X</searchLink>; Shenzhen Jingtai Technology Co., Ltd. (XtalPi), Floor 3, Sf Industrial Plant, No. 2 Hongliu Road, Fubao Community, Fubao Street, Futian District, Shenzhen 518045, China.<br /><searchLink fieldCode="AU" term="%22Sun+G%22">Sun G</searchLink>; Shenzhen Jingtai Technology Co., Ltd. (XtalPi), Floor 3, Sf Industrial Plant, No. 2 Hongliu Road, Fubao Community, Fubao Street, Futian District, Shenzhen 518045, China.<br /><searchLink fieldCode="AU" term="%22Gobbo+G%22">Gobbo G</searchLink>; XtalPi Inc., 245 Main Street, Cambridge, Massachusetts 02142, United States.<br /><searchLink fieldCode="AU" term="%22Cao+F%22">Cao F</searchLink>; Shenzhen Jingtai Technology Co., Ltd. (XtalPi), Floor 3, Sf Industrial Plant, No. 2 Hongliu Road, Fubao Community, Fubao Street, Futian District, Shenzhen 518045, China.<br /><searchLink fieldCode="AU" term="%22Mathiowetz+AM%22">Mathiowetz AM</searchLink>; Medicine Design, Pfizer Inc., 1 Portland Street, Cambridge, Massachusetts 02139, United States.<br /><searchLink fieldCode="AU" term="%22Burke+BJ%22">Burke BJ</searchLink>; Medicine Design, Pfizer Inc., 10777 Science Center Drive, San Diego, California 92121, United States.<br /><searchLink fieldCode="AU" term="%22Kumpf+RA%22">Kumpf RA</searchLink>; Medicine Design, Pfizer Inc., 10777 Science Center Drive, San Diego, California 92121, United States.<br /><searchLink fieldCode="AU" term="%22Rai+BK%22">Rai BK</searchLink>; Machine Learning and Computational Sciences, Pfizer Inc., 610 Main Street, Cambridge, Massachusetts 02139, United States.<br /><searchLink fieldCode="AU" term="%22Wood+GPF%22">Wood GPF</searchLink>; Pharmaceutical Science Small Molecule, Pfizer Inc., Eastern Point Road, Groton, Connecticut 06340, United States.<br /><searchLink fieldCode="AU" term="%22Pickard+FC+4th%22">Pickard FC 4th</searchLink>; Pharmaceutical Science Small Molecule, Pfizer Inc., Eastern Point Road, Groton, Connecticut 06340, United States.<br /><searchLink fieldCode="AU" term="%22Wang+J%22">Wang J</searchLink>; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States.<br /><searchLink fieldCode="AU" term="%22Zhang+P%22">Zhang P</searchLink>; Shenzhen Jingtai Technology Co., Ltd. (XtalPi), Floor 3, Sf Industrial Plant, No. 2 Hongliu Road, Fubao Community, Fubao Street, Futian District, Shenzhen 518045, China.<br /><searchLink fieldCode="AU" term="%22Ma+J%22">Ma J</searchLink>; Shenzhen Jingtai Technology Co., Ltd. (XtalPi), Floor 3, Sf Industrial Plant, No. 2 Hongliu Road, Fubao Community, Fubao Street, Futian District, Shenzhen 518045, China.<br /><searchLink fieldCode="AU" term="%22Jiang+YA%22">Jiang YA</searchLink>; XtalPi Inc., 245 Main Street, Cambridge, Massachusetts 02142, United States.<br /><searchLink fieldCode="AU" term="%22Wen+S%22">Wen S</searchLink>; Shenzhen Jingtai Technology Co., Ltd. (XtalPi), Floor 3, Sf Industrial Plant, No. 2 Hongliu Road, Fubao Community, Fubao Street, Futian District, Shenzhen 518045, China.<br /><searchLink fieldCode="AU" term="%22Hou+X%22">Hou X</searchLink>; Medicine Design, Pfizer Inc., 1 Portland Street, Cambridge, Massachusetts 02139, United States.<br /><searchLink fieldCode="AU" term="%22Zou+J%22">Zou J</searchLink>; Shenzhen Jingtai Technology Co., Ltd. (XtalPi), Floor 3, Sf Industrial Plant, No. 2 Hongliu Road, Fubao Community, Fubao Street, Futian District, Shenzhen 518045, China.<br /><searchLink fieldCode="AU" term="%22Yang+M%22">Yang M</searchLink>; Shenzhen Jingtai Technology Co., Ltd. (XtalPi), Floor 3, Sf Industrial Plant, No. 2 Hongliu Road, Fubao Community, Fubao Street, Futian District, Shenzhen 518045, China. – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22101232704%22">Journal of chemical theory and computation</searchLink> [J Chem Theory Comput] 2024 Jan 23; Vol. 20 (2), pp. 799-818. <i>Date of Electronic Publication: </i>2023 Dec 29. – Name: TypePub Label: Publication Type Group: TypPub Data: Journal Article – Name: TitleSource Label: Journal Info Group: Src Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22American+Chemical+Society%22">American Chemical Society </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>101232704 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1549-9626 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2215499618%22">15499618 </searchLink><i>NLM ISO Abbreviation: </i>J Chem Theory Comput <i>Subsets: </i>MEDLINE |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1021/acs.jctc.3c00920 Languages: – Code: eng Text: English PhysicalDescription: Pagination: StartPage: 799 Titles: – TitleFull: 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. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Xue B – PersonEntity: Name: NameFull: Yang Q – PersonEntity: Name: NameFull: Zhang Q – PersonEntity: Name: NameFull: Wan X – PersonEntity: Name: NameFull: Fang D – PersonEntity: Name: NameFull: Lin X – PersonEntity: Name: NameFull: Sun G – PersonEntity: Name: NameFull: Gobbo G – PersonEntity: Name: NameFull: Cao F – PersonEntity: Name: NameFull: Mathiowetz AM – PersonEntity: Name: NameFull: Burke BJ – PersonEntity: Name: NameFull: Kumpf RA – PersonEntity: Name: NameFull: Rai BK – PersonEntity: Name: NameFull: Wood GPF – PersonEntity: Name: NameFull: Pickard FC 4th – PersonEntity: Name: NameFull: Wang J – PersonEntity: Name: NameFull: Zhang P – PersonEntity: Name: NameFull: Ma J – PersonEntity: Name: NameFull: Jiang YA – PersonEntity: Name: NameFull: Wen S – PersonEntity: Name: NameFull: Hou X – PersonEntity: Name: NameFull: Zou J – PersonEntity: Name: NameFull: Yang M IsPartOfRelationships: – BibEntity: Dates: – D: 23 M: 01 Text: 2024 Jan 23 Type: published Y: 2024 Identifiers: – Type: issn-electronic Value: 1549-9626 Numbering: – Type: volume Value: 20 – Type: issue Value: 2 Titles: – TitleFull: Journal of chemical theory and computation Type: main |
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