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Biorxiv : the Preprint Server for Biology|August 6, 2025
Validated ligand geometries for macromolecular refinement restraints and molecular mechanics force fieldsNigel W Moriarty, David A Case, Dorothee Liebschner, et al.Bioinformatics (Oxford, England)|July 16, 2011
A Grid-enabled web portal for NMR structure refinement with AMBERIvano Bertini, David A Case, Lucio Ferella, et al.Journal of Chemical Theory and Computation|December 3, 2015
Estimation of Absolute Free Energies of Hydration Using Continuum Methods: Accuracy of Partial Charge Models and Optimization of Nonpolar ContributionsRobert C Rizzo, Tiba Aynechi, David A Case, et al.The Journal of Chemical Physics|June 10, 2016
Extracting water and ion distributions from solution x-ray scattering experimentsHung T Nguyen, Suzette A Pabit, Lois Pollack, et al.Acta Crystallographica. Section D, Structural Biology|February 18, 2026
Validated ligand geometries for macromolecular refinement restraints and molecular-mechanics force fieldsNigel W Moriarty, David A Case, Dorothee Liebschner, et al.Journal of Computer-Aided Molecular Design|December 27, 2011
Alchemical prediction of hydration free energies for SAMPLDavid L Mobley, Shaui Liu, David S Cerutti, et al.Faraday Discussions|February 17, 2011
Fe-H/D stretching and bending modes in nuclear resonant vibrational, Raman and infrared spectroscopies: comparisons of density functional theory and experimentVladimir Pelmenschikov, Yisong Guo, Hongxin Wang, et al.Journal of Chemical Theory and Computation|November 13, 2010
Generalized Born model with a simple, robust molecular volume correctionJohn Mongan, Carlos Simmerling, J Andrew McCammon, et al.The Journal of Chemical Physics|November 10, 2009
Quantum dynamical effects in liquid water: A semiclassical study on the diffusion and the infrared absorption spectrumJian Liu, William H Miller, Francesco Paesani, et al.Journal of Structural Biology|July 24, 2013
Targeted conformational search with map-restrained self-guided Langevin dynamics: application to flexible fitting into electron microscopic density mapsXiongwu Wu, Sriram Subramaniam, David A Case, et al.Pageof 21