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Journal of Chemical Theory and Computation|March 6, 2012
Modification of Lipid Bilayer Structure by Diacylglycerol: A Comparative Study of Diacylglycerol and CholesterolMohammad Alwarawrah, Jian Dai, Juyang HuangJournal of Chemical Theory and Computation|November 20, 2013
Efficient Computation of Small-Molecule Configurational Binding Entropy and Free Energy Changes by Ensemble EnumerationNathaniel W Silver, Bracken M King, Madhavi N L Nalam, et al.Journal of Chemical Theory and Computation|November 20, 2013
Specialized Dynamical Properties of Promiscuous Residues Revealed by Simulated Conformational EnsemblesArianna Fornili, Alessandro Pandini, Hui-Chun Lu, et al.Journal of Chemical Theory and Computation|June 5, 2012
Hierarchical Order Parameters for Macromolecular Assembly Simulations I: Construction and Dynamical Properties of Order ParametersAbhishek Singharoy, Yuriy Sereda, Peter J OrtolevaJournal of Chemical Theory and Computation|May 29, 2012
Electrostatically Embedded Many-Body Expansion for Neutral and Charged Metalloenzyme Model SystemsElbek K Kurbanov, Hannah R Leverentz, Donald G Truhlar, et al.Journal of Chemical Theory and Computation|May 1, 2012
Convergence of Free Energy Profile of Coumarin in Lipid BilayerMarkéta Paloncýová, Karel Berka, Michal OtyepkaJournal of Chemical Theory and Computation|May 19, 2012
Improving MM-GB/SA Scoring through the Application of the Variable Dielectric ModelKrishna Ravindranathan, Julian Tirado-Rives, William L Jorgensen, et al.Journal of Chemical Theory and Computation|September 15, 2015
Computing Protein-Protein Association Affinity with Hybrid Steered Molecular DynamicsRoberto A Rodriguez, Lili Yu, Liao Y ChenJournal of Chemical Theory and Computation|May 17, 2016
Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)-Tuned Range-Separated Density Functional ApproachHaitao Sun, Sean Ryno, Cheng Zhong, et al.Journal of Chemical Theory and Computation|May 28, 2016
Magnetic Coupling Constants in Three Electrons Three Centers Problems from Effective Hamiltonian Theory and Validation of Broken Symmetry-Based ApproachesDaniel Reta, Ibério de P R Moreira, Francesc IllasPageof 1,126