A. Geoffrey Skillman

12 papers Journal 12
YearRankTypeTitle / Venue / Authors
2024 J jnl
Exploration of Cryptic Pockets Using Enhanced Sampling Along Normal Modes: A Case Study of KRAS
J. Chem. Inf. Model.
Neha Vithani, She Zhang, Jeffrey P. Thompson, Lara A. Patel, Alex Demidov, Junchao Xia, Alexander Balaeff, Ahmet Mentes, Yelena A. Arnautova, Anna Kohlmann, J. David Lawson, Anthony Nicholls, A. Geoffrey Skillman, David N. LeBard
2022 J jnl
Mechanistic Insights into Passive Membrane Permeability of Drug-like Molecules from a Weighted Ensemble of Trajectories.
J. Chem. Inf. Model.
She Zhang, Jeffrey P. Thompson, Junchao Xia, Anthony T. Bogetti, Forrest York, A. Geoffrey Skillman, Lillian T. Chong, David N. LeBard
2018 J jnl
SAMPL6 challenge results from
J. Comput. Aided Mol. Des.
Caitlin C. Bannan, David L. Mobley, A. Geoffrey Skillman
2014 J jnl
Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK.
J. Comput. Aided Mol. Des.
Benjamin A. Ellingson, Matthew T. Geballe, Stanislaw Wlodek, Christopher I. Bayly, A. Geoffrey Skillman, Anthony Nicholls
2012 J jnl
SAMPL3: blinded prediction of host-guest binding affinities, hydration free energies, and trypsin inhibitors.
J. Comput. Aided Mol. Des.
A. Geoffrey Skillman
2010 J jnl
Analysis of SM8 and Zap TK calculations and their geometric sensitivity.
J. Comput. Aided Mol. Des.
Benjamin A. Ellingson, A. Geoffrey Skillman, Anthony Nicholls
2010 J jnl
Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database.
J. Chem. Inf. Model.
Paul C. D. Hawkins, A. Geoffrey Skillman, Gregory L. Warren, Benjamin A. Ellingson, Matthew T. Stahl
2010 J jnl
SAMPL2 challenge: prediction of solvation energies and tautomer ratios.
J. Comput. Aided Mol. Des.
A. Geoffrey Skillman, Matthew T. Geballe, Anthony Nicholls
2010 J jnl
The SAMPL2 blind prediction challenge: introduction and overview.
J. Comput. Aided Mol. Des.
Matthew T. Geballe, A. Geoffrey Skillman, Anthony Nicholls, J. Peter Guthrie, Peter J. Taylor
2008 J jnl
How to do an evaluation: pitfalls and traps.
J. Comput. Aided Mol. Des.
Paul C. D. Hawkins, Gregory L. Warren, A. Geoffrey Skillman, Anthony Nicholls
2008 J jnl
How to do an evaluation: pitfalls and traps.
J. Comput. Aided Mol. Des.
Paul C. D. Hawkins, Gregory L. Warren, A. Geoffrey Skillman, Anthony Nicholls
2001 J jnl
DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases.
J. Comput. Aided Mol. Des.
Todd J. A. Ewing, Shingo Makino, A. Geoffrey Skillman, Irwin D. Kuntz