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List of works by David A. Case

A Grid-enabled web portal for NMR structure refinement with AMBER.

scientific article

Automatic atom type and bond type perception in molecular mechanical calculations

scientific article (publication date: October 2006)

CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field

scientific article

Characterizing Watson-Crick versus Hoogsteen Base Pairing in a DNA-Protein Complex Using Nuclear Magnetic Resonance and Site-Specifically 13C- and 15N-Labeled DNA

scientific article published on 05 April 2019

Correction to "High-Resolution ENDOR Spectroscopy Combined with Quantum Chemical Calculations Reveals the Structure of Nitrogenase Janus Intermediate E4(4H)"

scientific article published on 10 December 2019

DOCK 6: Impact of new features and current docking performance

scientific article published on June 2015

DOCK 6: combining techniques to model RNA-small molecule complexes

scientific article

Derivation of fixed partial charges for amino acids accommodating a specific water model and implicit polarization

scientific article published on 18 February 2013

Development and testing of a general amber force field

scientific article (publication date: 15 July 2004)

Evaluation of DNA Force Fields in Implicit Solvation ⬇️

scientific article published on October 11, 2011

Evaluation of DOCK 6 as a pose generation and database enrichment tool

scientific article published on 09 May 2012

Force fields for protein simulations

scientific article published on January 2003

Further along the Road Less Traveled: AMBER ff15ipq, an Original Protein Force Field Built on a Self-Consistent Physical Model

scientific article

GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features

scientific article published on 25 September 2018

High-Resolution ENDOR Spectroscopy Combined with Quantum Chemical Calculations Reveals the Structure of Nitrogenase Janus Intermediate E4(4H)

scientific article published on 16 July 2019

Implementation of the SCC-DFTB method for hybrid QM/MM simulations within the amber molecular dynamics package

scientific article published on 24 May 2007

Improved chemistry restraints for crystallographic refinement by integrating the Amber force field into Phenix

scientific article published on 01 January 2020

Parmbsc1: a refined force field for DNA simulations ⬇️

scientific article

Peptide crystal simulations reveal hidden dynamics

scientific article published on 16 May 2013

Predicting Site-Binding Modes of Ions and Water to Nucleic Acids Using Molecular Solvation Theory

scientific article published on 29 January 2019

Reconciling Structural and Spectroscopic Fingerprints of the Oxygen-Evolving Complex of Photosystem II: A Computational Study of the S2 State

scientific article published on 28 November 2018

Resolving Ambiguous Protonation and Oxidation States in the Oxygen Evolving Complex of Photosystem II

scientific article published on 05 September 2018

Simulations of a Protein Crystal with a High Resolution X-ray Structure: Evaluation of Force Fields and Water Models ⬇️

scientific article published on October 14, 2010

Solution NMR readily reveals distinct structural folds and interactions in doubly 13C- and 19F-labeled RNAs

scientific article published on 07 October 2020

Structural basis for transcriptional start site control of HIV-1 RNA fate

scientific article

Systematic Comparison of Amber and Rosetta Energy Functions for Protein Structure Evaluation

scientific article published on 12 October 2018

The Amber biomolecular simulation programs

scientific article (publication date: December 2005)

The importance of protonation and tautomerization in relative binding affinity prediction: a comparison of AMBER TI and Schrödinger FEP.

scientific article published in August 2016

Three-dimensional molecular theory of solvation coupled with molecular dynamics in Amber

scientific article

ff14ipq: A Self-Consistent Force Field for Condensed-Phase Simulations of Proteins

scientific article published on 18 September 2014

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