David N. LeBard
OpenEye (Sweden)(SE)
Publications by Year
Research Areas
Spectroscopy and Quantum Chemical Studies, Protein Structure and Dynamics, Photosynthetic Processes and Mechanisms, Lipid Membrane Structure and Behavior, Ion channel regulation and function
Most-Cited Works
- → Self-assembly of coarse-grained ionic surfactants accelerated by graphics processing units(2011)149 cited
- → Accurate Modeling of Scaffold Hopping Transformations in Drug Discovery(2016)140 cited
- → Multiple binding sites for the general anesthetic isoflurane identified in the nicotinic acetylcholine receptor transmembrane domain(2010)115 cited
- → WESTPA 2.0: High-Performance Upgrades for Weighted Ensemble Simulations and Analysis of Longer-Timescale Applications(2022)98 cited
- → Exploring Volatile General Anesthetic Binding to a Closed Membrane-Bound Bacterial Voltage-Gated Sodium Channel via Computation(2013)82 cited
- → Protein–water electrostatics and principles of bioenergetics(2010)82 cited
- → Solvent Reorganization Energy of Charge Transfer in DNA Hairpins(2003)77 cited
- → Micellization Studied by GPU-Accelerated Coarse-Grained Molecular Dynamics(2011)73 cited
- → TCR Triggering by pMHC Ligands Tethered on Surfaces via Poly(Ethylene Glycol) Depends on Polymer Length(2014)63 cited
- → General Anesthetics Predicted to Block the GLIC Pore with Micromolar Affinity(2012)63 cited