Alpha 2.0
Login Register
» Authors » Phillip S Hudson

Phillip S Hudson

Explore the profile of Phillip S Hudson including associated specialties, affiliations and a list of published articles. Areas
Snapshot
Articles 15
Citations 213
Followers 0
Related Specialties
Chemistry
Biochemistry
Molecular Biology
Top 10 Co-Authors
H Lee Woodcock
Stefan Boresch
Bernard R Brooks
Michael R Jones
Fiona L Kearns
Ruben Meana-Paneda
Kyungreem Han
Jeffery B Klauda
Edward P OBrien
Samarjeet Prasad
Published In
J Comput Aided Mol Des
J Chem Theory Comput
J Phys Chem B
J Comput Chem
Biochim Biophys Acta
Affiliations
Soon will be listed here.
Recent Articles
11.
Prediction of CB[8] host-guest binding free energies in SAMPL6 using the double-decoupling method
Han K, Hudson P, Jones M, Nishikawa N, Tofoleanu F, Brooks B
J Comput Aided Mol Des . 2018 Aug; 32(10):1059-1073. PMID: 30084077
This study reports the results of binding free energy calculations for CB[8] host-guest systems in the SAMPL6 blind challenge (receipt ID 3z83m). Force-field parameters were developed specific for each of...
12.
Computing converged free energy differences between levels of theory via nonequilibrium work methods: Challenges and opportunities
Kearns F, Hudson P, Woodcock H, Boresch S
J Comput Chem . 2017 Mar; 38(16):1376-1388. PMID: 28272811
We demonstrate that Jarzynski's equation can be used to reliably compute free energy differences between low and high level representations of systems. The need for such a calculation arises when...
13.
Use of Nonequilibrium Work Methods to Compute Free Energy Differences Between Molecular Mechanical and Quantum Mechanical Representations of Molecular Systems
Hudson P, Woodcock H, Boresch S
J Phys Chem Lett . 2015 Nov; 6(23):4850-6. PMID: 26539729
Carrying out free energy simulations (FES) using quantum mechanical (QM) Hamiltonians remains an attractive, albeit elusive goal. Renewed efforts in this area have focused on using "indirect" thermodynamic cycles to...
14.
Efficiently computing pathway free energies: New approaches based on chain-of-replica and Non-Boltzmann Bennett reweighting schemes
Hudson P, White J, Kearns F, Hodoscek M, Boresch S, Woodcock H
Biochim Biophys Acta . 2014 Sep; 1850(5):944-953. PMID: 25239198
Background: Accurately modeling condensed phase processes is one of computation's most difficult challenges. Include the possibility that conformational dynamics may be coupled to chemical reactions, where multiscale (i.e., QM/MM) methods...
15.
Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes
Konig G, Hudson P, Boresch S, Woodcock H
J Chem Theory Comput . 2014 May; 10(4):1406-1419. PMID: 24803863
THE RELIABILITY OF FREE ENERGY SIMULATIONS (FES) IS LIMITED BY TWO FACTORS: (a) the need for correct sampling and (b) the accuracy of the computational method employed. Classical methods (e.g.,...