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Journal of Medicinal Chemistry|February 4, 2005
Molecular dynamics simulations of the TEM-1 beta-lactamase complexed with cephalothinNatalia Díaz, Dimas Suárez, Kenneth M Merz, et al.Journal of Chemical Theory and Computation|November 13, 2008
Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular PropertiesKevin E Riley, Bryan T Op't Holt, Kenneth M MerzJournal of Chemical Theory and Computation|November 26, 2015
Free Energy-Based Conformational Search Algorithm Using the Movable Type Sampling MethodLi-Li Pan, Zheng Zheng, Ting Wang, et al.Journal of Chemical Theory and Computation|October 23, 2023
Geometry Optimization: A Comparison of Different Open-Source Geometry OptimizersAkhil Shajan, Madushanka Manathunga, Andreas W Götz, et al.Journal of Computational Chemistry|November 5, 2004
QMQSAR: utilization of a semiempirical probe potential in a field-based QSAR methodSteve Dixon, Kenneth M Merz, Giorgio Lauri, et al.The Journal of Chemical Physics|August 21, 2009
Further analysis and comparative study of intermolecular interactions using dimers from the S22 databaseLaszlo Fusti Molnar, Xiao He, Bing Wang, et al.The Journal of Physical Chemistry. B|March 27, 2009
Importance of dispersion and electron correlation in ab initio protein foldingXiao He, Laszlo Fusti-Molnar, Guanglei Cui, et al.The Journal of Physical Chemistry. A|May 12, 2009
Explicitly representing the solvation shell in continuum solvent calculationsEirik F da Silva, Hallvard F Svendsen, Kenneth M MerzJournal of Computer-Aided Molecular Design|October 5, 2016
On the fly estimation of host-guest binding free energies using the movable type method: participation in the SAMPL5 blind challengeNupur Bansal, Zheng Zheng, David S Cerutti, et al.Journal of the American Chemical Society|January 16, 2003
Insights into the acylation mechanism of class A beta-lactamases from molecular dynamics simulations of the TEM-1 enzyme complexed with benzylpenicillinNatalia Díaz, Tomás L Sordo, Kenneth M Merz, et al.Pageof 50