A modular, composite framework for the utilization of reduced-scaling Coulomb and exchange construction algorithms: Design and implementation.

Autor: Poole D; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., Williams-Young DB; Applied Mathematics and Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA., Jiang A; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., Glick ZL; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., Sherrill CD; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2024 Aug 07; Vol. 161 (5).

Broadening access to small-molecule parameterization with the force field toolkit.

Autor: Zeng Y; School of Physics, Georgia Institute of Technology, Atlanta, Georgia 30332, USA., Pavlova A; School of Physics, Georgia Institute of Technology, Atlanta, Georgia 30332, USA., Nelson PM; Center for Computational Molecular Science and Technology, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.; School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.; School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA., Glick ZL; Center for Computational Molecular Science and Technology, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.; School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.; School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA., Yang L; School of Physics, Georgia Institute of Technology, Atlanta, Georgia 30332, USA., Pang YT; School of Physics, Georgia Institute of Technology, Atlanta, Georgia 30332, USA., Spivak M; Theoretical and Computational Biophysics Group, NIH Resource for Macromolecular Modeling and Visualization, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA., Licari G; Theoretical and Computational Biophysics Group, NIH Resource for Macromolecular Modeling and Visualization, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA., Tajkhorshid E; Theoretical and Computational Biophysics Group, NIH Resource for Macromolecular Modeling and Visualization, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.; Department of Biochemistry and Center for Biophysics and Quantitative Biology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA., Sherrill CD; Center for Computational Molecular Science and Technology, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.; School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.; School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA., Gumbart JC; School of Physics, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.; School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2024 Jun 28; Vol. 160 (24).

A quantum chemical interaction energy dataset for accurately modeling protein-ligand interactions.

Autor: Spronk SA; Molecular Structure and Design, Bristol Myers Squibb Company, P. O. Box 5400, Princeton, NJ, 08543, USA. steven.spronk@bms.com., Glick ZL; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, GA, 30332-0400, USA., Metcalf DP; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, GA, 30332-0400, USA., Sherrill CD; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, GA, 30332-0400, USA. sherrill@chemistry.gatech.edu., Cheney DL; Molecular Structure and Design, Bristol Myers Squibb Company, P. O. Box 5400, Princeton, NJ, 08543, USA.

Publikováno v: Scientific data [Sci Data] 2023 Sep 12; Vol. 10 (1), pp. 619. Date of Electronic Publication: 2023 Sep 12.

A quantitative assessment of deformation energy in intermolecular interactions: How important is it?

Autor: Sargent CT; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., Kasera R; Molecular Structure and Design, Bristol Myers Squibb Company, P.O. Box 5400, Princeton, New Jersey 08543, USA., Glick ZL; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., Sherrill CD; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., Cheney DL; Molecular Structure and Design, Bristol Myers Squibb Company, P.O. Box 5400, Princeton, New Jersey 08543, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2023 Jun 28; Vol. 158 (24).

Assessment of three-body dispersion models against coupled-cluster benchmarks for crystalline benzene, carbon dioxide, and triazine.

Autor: Xie Y; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., Glick ZL; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., Sherrill CD; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2023 Mar 07; Vol. 158 (9), pp. 094110.