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journal of chemical theory and computation

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scopus ncbi ulakbim sci
Short Name j chem theory comput
Abbreviated Name j chem theory comput
ISSN 1549-9626
Aim and Scope
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Publications Per Year

Recent Articles (22 total)

2019
Improving Predicted Nuclear Magnetic Resonance Chemical Shifts Using the Quasi-Harmonic Approximation.
McKinley, Jessica L;Beran, Gregory J O;
408 views DOI Abstract
2020
Explicit Characterization of the Free-Energy Landscape of a Protein in the Space of All Its C Carbons.
Sormani, Giulia;Rodriguez, Alex;Laio, Alessandro;
Vol. 16 , No. 1 , pp. 80-87
376 views DOI Abstract
2019
Towards fast and reliable potential energy surfaces for metallic Pt clusters by hierarchical delta neural networks.
Sun, Geng;Sautet, Philippe;
369 views DOI Abstract
2020
Flexible Fitting of Biomolecular Structures to Atomic Force Microscopy Images via Biased Molecular Simulations.
Niina, Toru;Fuchigami, Sotaro;Takada, Shoji;
309 views DOI Abstract
2012
Encapsulation Influence on EPR Parameters of Spin-Labels: 2,2,6,6-Tetramethyl-4-methoxypiperidine-1-oxyl in Cucurbit[8]uril.
Rinkevicius, Zilvinas;Frecuş, Bogdan;Murugan, N Arul;Vahtras, Olav;Kongsted, Jacob;Ågren, Hans;
Vol. 8 , No. 1 , pp. 257-63
298 views DOI Abstract
2020
Field Programmable Gate Arrays for Enhancing the Speed and Energy Efficiency of Quantum Dynamics Simulations.
Rodrı Guez-Borbón, José M;Kalantar, Amin;Yamijala, Sharma S R K C;Oviedo, M Belén;Najjar, Walid;Wong, Bryan M;
292 views DOI Abstract
2019
SAXS-restrained ensemble simulations of intrinsically disordered proteins with commitment to the principle of maximum entropy.
Hermann, Markus R;Hub, Jochen S;
286 views DOI Abstract
2019
Photoabsorption Spectra of Aqueous Oxyluciferin Anions Elucidated by Explicit Quantum Solvent.
Noguchi, Yoshifumi;Hiyama, Miyabi;Motoyuki, Shiga;Akiyama, Hidefumi;Sugino, Osamu;
278 views DOI Abstract
2020
Hamiltonian-reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry.
Fabregat, Raimon;Fabrizio, Alberto;Meyer, Benjamin;Hollas, Daniel;Corminboeuf, Clémence;
256 views DOI Abstract
2020
Integrating All-Atom and Coarse-Grained Simulations-Toward Understanding of IDPs at Surfaces.
Hyltegren, Kristin;Polimeni, Marco;Skepö, Marie;Lund, Mikael;
255 views DOI Abstract
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