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J

Jonathan A. Semelak

Universidad de Buenos Aires

10H指数
33论文数
329被引数
收录论文 17
发表时间
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TorchANI-Amber: Bridging Neural Network Potentials and Classical Biomolecular SimulationsTorchANI-Amber：连接神经网络势能和经典生物分子模拟
errThe Journal of Physical Chemistry B
IF2.9
err2025-11-10
err0
PREAI
errIgnacio Pickering; Jonathan A. Semelak; Jinze Xue; Adrian E. Roitberg
err分享
err收藏
Advancing Multiscale Molecular Modeling with Machine Learning-Derived Electrostatics
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-03-01
err0
PREAI
errSemelak, Jonathan A.; Pickering, Ignacio; Huddleston, Kate; Olmos, Justo; Grassano, Juan Santiago; Clemente, Camila Mara; Drusin, Salvador I.; Marti, Marcelo; Lebrero, Mariano Camilo Gonzalez; Roitberg, Adrian E.; Estrin, Dario A.
err分享
err收藏
Mg2+ binding to coenzyme A
errARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS
IF3
err2025-01-01
err0
PREAI
errSemelak, Jonathan A.; Gallo, Mariana; Flecha, F. Luis Gonzalez; Di Pino, Solana; Pertinhez, Thelma A.; Zeida, Ari; Gout, Ivan; Estrin, Dario A.; Trujillo, Madia
err分享
err收藏
A UNIQUE MODE OF COENZYME A BINDING TO THE NUCLEOTIDE BINDING POCKET OF HUMAN METASTASIS SUPPRESSOR NME1
errFREE RADICAL BIOLOGY AND MEDICINE
IF8.2
err2024-06-01
err0
errOAAI
errTossounian, Maria-Armineh; Hristov, Stefan Denchev; Alexis Semelak, Jonathan; Yu, Bess Yi Kun; Baczynska, Maria; Zhao, Yuhan; Ariel Estrin, Dario; Trujillo, Madia; Filonenko, Valeriy; Gouge, Jerome; Gout, Ivan
err分享
err收藏
Inorganic Polysulfides in Solution: Structural Properties and Conformational Isomerism
errINORGANIC CHEMISTRY
IF4.7
err2024-05-21
err0
PREAI
errGajst, Joaquin; Semelak, Jonathan A.; Scherlis, Damian; Olabe, Jose A.; Marcolongo, Juan P.
err分享
err收藏
Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach混合机器学习/经典电位 (ML/MM) 方法中嵌入方案的评估
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-05-06
err8
PREAI
errGrassano, Juan S.; Pickering, Ignacio; Roitberg, Adrian E.; Gonzalez Lebrero, Mariano C.; Estrin, Dario A.; Semelak, Jonathan A.
err分享
err收藏
The carbonyl-lock mechanism underlying non-aromatic fluorescence in biological matter
errNATURE COMMUNICATIONS
IF15.7
err2023-11-13
err9
errOAAI
errMiron, Gonzalo Diaz; Semelak, Jonathan A.; Grisanti, Luca; Rodriguez, Alex; Conti, Irene; Stella, Martina; Velusamy, Jayaramakrishnan; Seriani, Nicola; Doslic, Nadja; Rivalta, Ivan; Garavelli, Marco; Estrin, Dario A.; Schierle, Gabriele S. Kaminski; Lebrero, Mariano C. Gonzalez; Hassanali, Ali; Morzan, Uriel N.
err分享
err收藏
Biochemical, structural and mechanistic characterization of Mycobacterium tuberculosis methionine sulfoxide reductase A
errFREE RADICAL BIOLOGY AND MEDICINE
IF8.2
err2023-11-01
err0
PREAI
errSastre, Santiago; Manta, Bruno; Semelak, Jonathan A.; Estrin, Dario; Trujillo, Madia; Radi, Rafael; Zeida, Ari
err分享
err收藏
Disulfides form persulfides at alkaline pH leading to potential overestimations in the cold cyanolysis method
errFREE RADICAL BIOLOGY AND MEDICINE
IF8.2
err2023-10-01
err1
PREAI
errBenchoam, Dayana; Cuevasanta, Ernesto; Semelak, Jonathan A.; Mastrogiovanni, Mauricio; Estrin, Dario A.; Moller, Matias N.; Alvarez, Beatriz
err分享
err收藏
Minimum Free Energy Pathways of Reactive Processes with Nudged Elastic Bands
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-08-30
err1
PREAI
errSemelak, Jonathan A.; Zeida, Ari; Foglia, Nicolas O.; Estrin, Dario A.
err分享
err收藏
Autocatalytic Mechanism in the Anaerobic Reduction of Metmyoglobin by Sulfide Species
errINORGANIC CHEMISTRY
IF4.7
err2023-07-13
err2
PREAI
errPalermo, Juan Cruz; Colombo, Melisa Carllinni; Semelak, Jonathan A. A.; Scocozza, Magali F.; Boubeta, Fernando M. M.; Murgida, Daniel H. H.; Estrin, Dariio A.; Bari, Sara E. E.
err分享
err收藏
Possible molecular basis of the biochemical effects of cysteine-derived persulfides
errFRONTIERS IN MOLECULAR BIOSCIENCES
IF4
err2022-09-23
err9
errOAAI
errCuevasanta, Ernesto; Benchoam, Dayana; Semelak, Jonathan A.; Moller, Matias N.; Zeida, Ari; Trujillo, Madia; Alvarez, Beatriz; Estrin, Dario A.
err分享
err收藏
Acidity and nucleophilic reactivity of glutathione persulfide
errJOURNAL OF BIOLOGICAL CHEMISTRY
IF3.9
err2020-11-01
err78
errOAAI
errBenchoam, Dayana; Semelak, Jonathan A.; Cuevasanta, Ernesto; Mastrogiovanni, Mauricio; Grassano, Juan S.; Ferrer-Sueta, Gerardo; Zeida, Ari; Trujillo, Madia; Moller, Matias N.; Estrin, Dario A.; Alvarez, Beatriz
err分享
err收藏
Acidity and Nucleophilicity of Persulfides
errFREE RADICAL BIOLOGY AND MEDICINE
IF8.2
err2020-11-01
err0
PREAI
errBenchoam, Dayana; Cuevasanta, Ernesto; Semelak, Jonathan A.; Mastrogiovanni, Mauricio; Ferrer-Sueta, Gerardo; Zeida, Ari; Trujillo, Madia; Estrin, Dario; Moller, Matias; Alvarez, Beatriz
err分享
err收藏
Multiscale Modeling of Thiol Overoxidation in Peroxiredoxins by Hydrogen Peroxide
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2019-11-13
err10
errOAAI
errSemelak, J. A.; Battistini, F.; Radi, R.; Trujillo, M.; Zeida, A.; Estrin, D. A.
err分享
err收藏
Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code使用LIO代码从QM/MM分子动力学模拟中探索化学反应性和光谱
errFRONTIERS IN CHEMISTRY
IF4.2
err2018-03-21
err28
errOAAI
errMarcolongo, Juan P.; Zeida, Ari; Semelak, Jonathan A.; Foglia, Nicolas O.; Morzan, Uriel N.; Estrin, Dario A.; Gonzalez Lebrero, Mariano C.; Scherlis, Damian A.
err分享
err收藏
Theoretical investigation of the mechanism of nitroxyl decomposition in aqueous solution
errJOURNAL OF INORGANIC BIOCHEMISTRY
IF3.2
err2016-09-01
err12
errOAAI
errBringas, Mauro; Semelak, Jonathan; Zeida, Ari; Estrin, Dario A.
err分享
err收藏

研究方向

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合作学者
合作期刊
R
Rafael Radí
H 指数: 109 · 论文数: 530
A
Adrián E. Roitberg
H 指数: 64 · 论文数: 321
M
Marco Garavelli
H 指数: 58 · 论文数: 357
I
Ivan Gout
H 指数: 58 · 论文数: 197
M
Marcelo A. Martí
H 指数: 52 · 论文数: 313
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