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Journal of Computational Chemistry|December 8, 2022
Structure and stability of polydiacetylene membrane systems: Molecular dynamics simulation studiesYouhyun Nam, Songyi Lee, Rakwoo ChangJournal of Computational Chemistry|July 8, 2022
Physical insight into the entropy-driven ion associationXiao Yang, Mingyu Ji, Cong Zhang, et al.Journal of Computational Chemistry|July 8, 2022
σ versus π-radical: Tuning the electronic nature of neutral carbon (I) compounds with three non-bonding electronsPuthan Veetil Muhasina, Pattiyil ParameswaranJournal of Computational Chemistry|November 26, 2019
Microscopic Characterization of GRP1 PH Domain Interaction with Anionic MembranesShashank Pant, Emad TajkhorshidJournal of Computational Chemistry|November 21, 2019
A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of ElectrostaticsZak E Hughes, Emmanuel Ren, Joseph C R Thacker, et al.Journal of Computational Chemistry|November 13, 2019
Density Functional Studies of Coenzyme NADPH and Its Oxidized Form NADP+ : Structures, UV-Vis Spectra, and the Oxidation Mechanism of NADPHXiaoyan Cao, Liangliang Wu, Jun Zhang, et al.Journal of Computational Chemistry|November 13, 2019
Critical Assessment of the DFT + U Approach for the Prediction of Vanadium Dioxide PropertiesBerenike Stahl, Thomas BredowJournal of Computational Chemistry|November 14, 2019
A Minimal Membrane Metal Transport System: Dynamics and Energetics of mer ProteinsHyea Hwang, Anthony Hazel, Peng Lian, et al.Journal of Computational Chemistry|November 14, 2019
Optimal designs for pairwise calculation: An application to free energy perturbation in minimizing prediction variabilityQingyi Yang, Woodrow Burchett, Gregory S Steeno, et al.Journal of Computational Chemistry|July 3, 2021
Exploration of potential inhibitors for tuberculosis via structure-based drug design, molecular docking, and molecular dynamics simulation studiesSreerama Rajasekhar, Ramanathan Karuppasamy, Kaushik ChandaPageof 598