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Biopolymers|October 28, 2003
Brownian dynamics simulations of ion atmospheres around polyalanine and B-DNA: effects of biomolecular dielectricDavid S Cerutti, Chung F Wong, J Andrew McCammonThe Journal of Chemical Physics|October 24, 2007
Solvent reaction field potential inside an uncharged globular protein: a bridge between implicit and explicit solvent models?David S Cerutti, Nathan A Baker, J Andrew McCammonThe Journal of Chemical Physics|March 15, 2022
A twist in the road less traveled: The AMBER ff15ipq-m force field for protein mimeticsAnthony T Bogetti, Hannah E Piston, Jeremy M G Leung, et al.Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|June 20, 2002
Density functional calculation of p K(a) values and redox potentials in the bovine Rieske iron-sulfur proteinG Matthias Ullmann, Louis Noodleman, David A CaseThe Journal of Physical Chemistry. B|November 17, 2018
Reconciling Structural and Spectroscopic Fingerprints of the Oxygen-Evolving Complex of Photosystem II: A Computational Study of the S2 StateHe Chen, David A Case, G Charles DismukesJournal of Computational Chemistry|October 14, 2004
Constant pH molecular dynamics in generalized Born implicit solventJohn Mongan, David A Case, J Andrew McCammonThe Journal of Chemical Physics|December 11, 2007
Nonlinear scaling schemes for Lennard-Jones interactions in free energy calculationsThomas Steinbrecher, David L Mobley, David A CaseNature Communications|March 11, 2020
Diffuse X-ray scattering from correlated motions in a protein crystalSteve P Meisburger, David A Case, Nozomi AndoNature Communications|March 3, 2023
Robust total X-ray scattering workflow to study correlated motion of proteins in crystalsSteve P Meisburger, David A Case, Nozomi AndoJournal 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.Pageof 21