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Journal of Computational Chemistry|April 8, 2022
The Pfizer Crystal Structure Database: An essential tool for structure-based design at PfizerDaniel K Gehlhaar, Brock A Luty, Philip P Cheung, et al.Journal of Computational Chemistry|May 10, 2023
Triacylglyceride melting point determination using coarse-grained molecular dynamicsRobert J Cordina, Beccy Smith, Tell TuttleJournal of Computational Chemistry|May 8, 2023
Metadynamics simulations with Bohmian-style bias potentialDenis S TikhonovJournal of Computational Chemistry|May 15, 2023
DFT potentials from a chemical perspective: Anatomy of electron (de)localization in molecules and crystalsElena O Levina, Vladimir G TsirelsonJournal of Computational Chemistry|May 15, 2023
Modeling spin relaxation in complex radical systems using MolSpinLuca Gerhards, Claus Nielsen, Daniel R Kattnig, et al.Journal of Computational Chemistry|May 4, 2023
Acceleration of generalized replica exchange with solute tempering simulations of large biological systems on massively parallel supercomputerJaewoon Jung, Chigusa Kobayashi, Yuji SugitaJournal of Computational Chemistry|August 22, 2020
Fitting continuum wavefunctions with complex Gaussians: Computation of ionization cross sectionsAbdallah Ammar, Arnaud Leclerc, Lorenzo Ugo AncaraniJournal of Computational Chemistry|April 24, 2023
A theoretical investigation of the lead-free double perovskites halides Rb2 XCl6 (X = Se, Ti) for optoelectronic and thermoelectric applicationsSamah Al-Qaisi, Abdelazim M Mebed, Muhammad Mushtaq, et al.Journal of Computational Chemistry|August 21, 2020
Comprehensive 3D-RISM analysis of the hydration of small molecule binding sites in ligand-free protein structuresTakashi Yoshidome, Mitsunori Ikeguchi, Masateru OhtaJournal of Computational Chemistry|March 31, 2023
All-atom simulations of the trimeric spike protein of SARS-CoV-2 in aqueous medium: Nature of interactions, conformational stability and free energy diagrams for conformational transition of the proteinBhavana Panthi, Saheb Dutta, Amalendu ChandraPageof 595