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1 . Academic Journal
Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning
저자
by
Justin S. Smith
;
Benjamin T. Nebgen
;
Roman Zubatyuk
;
Nicholas Lubbers
;
Christian Devereux
, et al.
소스
Nature Communications, Vol 10, Iss 1, Pp 1-8 (2019)
Open Access (DOAJ)
Web of Science
Scopus
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7 . Academic Journal
Coherent exciton-vibrational dynamics and energy transfer in conjugated organics
저자
by
Tammie R. Nelson
;
Dianelys Ondarse-Alvarez
;
Nicolas Oldani
;
Beatriz Rodriguez-Hernandez
;
Laura Alfonso-Hernandez
, et al.
소스
Nature Communications, Vol 9, Iss 1, Pp 1-9 (2018)
Open Access (DOAJ)
Web of Science
Scopus
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7 .
Novel Lennard-Jones Parameters for Cysteine and Selenocysteine in the AMBER Force Field
저자
by
Federico N. Pedron
;
Andresa Messias
;
Ari Zeida
;
Adrián E. Roitberg
;
Darío A. Estrin
.
소스
Journal of Chemical Information and Modeling
. 63:595-604
Web of Science
Scopus
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7 .
Elucidating the Protonation State of the γ-Secretase Catalytic Dyad
저자
by
Dulce C. Guzmán-Ocampo
;
Rodrigo Aguayo-Ortiz
;
José-Luis Velasco-Bolom
;
Pancham Lal Gupta
;
Adrian E. Roitberg
, et al.
소스
ACS chemical neuroscience
.
Scopus
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7 .
Development and Evaluation of Geometry Optimization Algorithms in Conjunction with ANI Potentials
저자
by
Dongxiao Hao
;
Xibing He
;
Adrian E. Roitberg
;
Shengli Zhang
;
Junmei Wang
.
소스
Journal of Chemical Theory and Computation
. 18:978-991
Web of Science
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7 .
pH Effects and Cooperativity among Key Titratable Residues for Escherichia coli Glycinamide Ribonucleotide Transformylase
저자
by
Adrian E. Roitberg
;
Pancham Lal Gupta
;
Justin S. Smith
.
소스
The Journal of Physical Chemistry B
. 125:9168-9185
Web of Science
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5 .
Adiabatic Excited-State Molecular Dynamics with an Explicit Solvent: NEXMD-SANDER Implementation
저자
by
Dustin A. Tracy
;
Sebastian Fernandez-Alberti
;
Sergei Tretiak
;
Adrian E. Roitberg
.
소스
Journal of chemical theory and computation
. 18(9)
Scopus
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6 .
Anticancer Agents Derived from Cyclic Thiosulfonates: Structure-Reactivity and Structure-Activity Relationships
저자
by
Amanda F. Ghilardi
;
Elham Yaaghubi
;
Renan B. Ferreira
;
Mary E. Law
;
Yinuo Yang
, et al.
소스
ChemMedChem
. 17(14)
Scopus
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7 .
pH-Dependent Conformational Changes Lead to a Highly Shifted pKa for a Buried Glutamic Acid Mutant of SNase
저자
by
Ankita Sarkar
;
Adrian E. Roitberg
.
소스
The Journal of Physical Chemistry B
. 124:11072-11080
Web of Science
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4 .
Unraveling Direct and Indirect Energy Transfer Pathways in a Light-Harvesting Dendrimer
저자
by
Johan F. Galindo
;
Sebastian Fernandez-Alberti
;
Adrian E. Roitberg
;
Maria Camila Aguilera
;
Valeria D. Kleiman
.
소스
The Journal of Physical Chemistry C
. 124:22383-22391
Web of Science
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