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pro vyhledávání: '"Devlaminck, Pierre"'
Autor:
Devlaminck, Pierre
Computational methods for predicting the binding affinity of small organic molecules tobiological macromolecules cover a vast range of theoretical and physical complexity. Generally, as the required accuracy increases so does the computational cost,
Autor:
Weber, John L., Vuong, Hung, Devlaminck, Pierre A., Shee, James, Lee, Joonho, Reichman, David R., Friesner, Richard A.
Phaseless Auxiliary-Field Quantum Monte Carlo (ph-AFQMC) has recently emerged as a promising method for the production of benchmark-level simulations of medium to large-sized molecules, due to its accuracy and favorable polynomial scaling with system
Externí odkaz:
http://arxiv.org/abs/2202.00832
Publikováno v:
In Journal of Catalysis August 2018 364:40-47
Akademický článek
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Akademický článek
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Autor:
Rudshteyn, Benjamin, Weber, John L., Coskun, Dilek, Devlaminck, Pierre A., Zhang, Shiwei, Reichman, David R., Shee, James, Friesner, Richard A.
Publikováno v:
Journal of Chemical Theory & Computation; 5/10/2022, Vol. 18 Issue 5, p2845-2862, 18p
Autor:
Weber JL; Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, United States., Vuong H; Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, United States., Devlaminck PA; Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, United States., Shee J; Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States., Lee J; Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, United States., Reichman DR; Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, United States., Friesner RA; Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, United States.
Publikováno v:
Journal of chemical theory and computation [J Chem Theory Comput] 2022 Jun 14; Vol. 18 (6), pp. 3447-3459. Date of Electronic Publication: 2022 May 04.