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List of works by Henry Woodcock

Ab initio modeling of glycosyl torsions and anomeric effects in a model carbohydrate: 2-ethoxy tetrahydropyran.

scientific article published in July 2007

Accelerating QM/MM Free Energy Computations via Intramolecular Force Matching

scientific article published on 15 November 2018

Advances in methods and algorithms in a modern quantum chemistry program package.

scientific article

Analysis of the origin of through-space proton NMR deshielding by selected organic functional groups

scientific article published on 01 November 2001

Artificial reaction coordinate "tunneling" in free-energy calculations: the catalytic reaction of RNase H.

scientific article

CHARMMing: a new, flexible web portal for CHARMM.

scientific article published on 13 August 2008

Can molecular dynamics and QM/MM solve the penicillin binding protein protonation puzzle?

scientific article

Carbene Stabilization by Aryl Substituents. Is Bigger Better?

scientific article published on 28 February 2007

Catalytic asymmetric aza-Darzens reaction with a vaulted biphenanthrol magnesium phosphate salt.

scientific article

Characterization of Tunable Radical Metal-Carbenes: Key Intermediates in Catalytic Cyclopropanation.

scientific article

Characterizing the mechanism of the double proton transfer in the formamide dimer

scientific article published on 09 March 2011

EDTA functionalized silica for removal of Cu(II), Zn(II) and Ni(II) from aqueous solution ⬇️

scientific article published on July 27, 2013

Enantiomerization of Axially Chiral Biphenyls: Polarizable MD Simulations in Water and Butylmethylether

scientific article published on 28 August 2020

Exploring SCC-DFTB paths for mapping QM/MM reaction mechanisms

scientific article published on 08 June 2007

Force matching as a stepping stone to QM/MM CB[8] host/guest binding free energies: a SAMPL6 cautionary tale

scientific article published on 01 October 2018

Hierarchical Markov State Model Building to Describe Molecular Processes

scientific article published on 17 February 2020

How does catalase release nitric oxide? A computational structure-activity relationship study

scientific article published on 28 October 2013

Identification and Characterization of Noncovalent Interactions That Drive Binding and Specificity in DD-Peptidases and β-Lactamases

scientific article

Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations

scientific article published on 01 July 2007

Iron chelation by polyamidoamine dendrimers: a second-order kinetic model for metal-amine complexation

scientific article published on 28 October 2011

MSCALE: A General Utility for Multiscale Modeling.

scientific article

Modeling Boronic Acid Based Fluorescent Saccharide Sensors: Computational Investigation of d-Fructose Binding to Dimethylaminomethylphenylboronic Acid

scientific article published on 22 April 2019

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

scientific article published on 11 February 2014

On the viability of small endohedral hydrocarbon cage complexes: X@C4H4, X@C8H8, X@C8H14, X@C10H16, X@C12H12, AND X@C16H16.

scientific article

Pathways and populations: stereoelectronic insights into the exocyclic torsion of 5-(hydroxymethyl)tetrahydropyran.

scientific article

Rho kinase activation and ROS production contributes to the cooling enhanced contraction in cutaneous equine digital veins.

scientific article published on April 2010

The Good, the Bad, and the Ugly: "HiPen", a New Dataset for Validating (S)QM/MM Free Energy Simulations

scientific article published on 14 February 2019

The almost bottleable triplet carbene: 2,6-dibromo-4-tert-butyl-2',6'-bis(trifluoromethyl)-4'-isopropyldiphenylcarbene.

scientific article published in May 2001

Tuaimenal A, a Meroterpene from the Irish Deep-Sea Soft Coral <i>Duva florida</i>, Displays Inhibition of the SARS-CoV-2 3CLpro Enzyme

scientific article published on 12 May 2022

Understanding Ion Sensing in Zn(II) Porphyrins: Spectroscopic and Computational Studies of Nitrite/Nitrate Binding ⬇️

scientific article published on April 5, 2012

Unlocking the Binding and Reaction Mechanism of Hydroxyurea Substrates as Biological Nitric Oxide Donors ⬇️

scientific article published on May 9, 2012

Use of Interaction Energies in QM/MM Free Energy Simulations

scientific article published on 02 July 2019

δ-Azaproline and Its Oxidized Variants

scientific article published on 09 March 2020

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