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Journal of Computational Chemistry|February 4, 2010
A GPU solvent-solvent interaction calculation accelerator for biomolecular simulations using the GROMOS softwareNathan Schmid, Mathias Bötschi, Wilfred F van GunsterenJournal of Computational Chemistry|February 4, 2010
Evaluation of the performance of four molecular docking programs on a diverse set of protein-ligand complexesXun Li, Yan Li, Tiejun Cheng, et al.Journal of Computational Chemistry|December 18, 2009
Fast determination of the optimal rotational matrix for macromolecular superpositionsPu Liu, Dimitris K Agrafiotis, Douglas L TheobaldJournal of Computational Chemistry|August 26, 2018
ExcelAutomat 1.3: Fragment analysis based on the distortion/interaction-activation strain modelJalal Z A Laloo, Nandini Savoo, Nassirah Laloo, et al.Journal of Computational Chemistry|May 8, 2019
A CGenFF-based force field for simulations of peptoids with both cis and trans peptide bondsLaura J Weiser, Erik E SantisoJournal of Computational Chemistry|September 19, 2018
Computational Feasibility of an Exhaustive Search of Side-Chain Conformations in Protein-Protein DockingTaras Dauzhenka, Petras J Kundrotas, Ilya A VakserJournal of Computational Chemistry|September 19, 2018
Quantum Master Equation Approach to Singlet Fission Dynamics in Pentacene Linear Aggregate Models: Size Dependences of Excitonic Coupling EffectsMasayoshi Nakano, Takanori Nagami, Takayoshi Tonami, et al.Journal of Computational Chemistry|June 29, 2019
MembrFactory: A Force Field and composition Double Independent Universal Tool for Constructing Polyamide Reverse Osmosis MembranesKe Li, Shanlong Li, Wei Huang, et al.Journal of Computational Chemistry|September 22, 2018
Stepwise basis set selectionM W Li, P M ZimmermanJournal of Computational Chemistry|September 25, 2018
Direct inversion of the iterative subspace with contracted planewave basis functionsDuncan W Stuart, Nicholas J MoseyPageof 593