Works by Henchman, Richard H.

Results: 18

Prediction and interpretation of the hydration entropies of monovalent cations and anions.

Published in:

Molecular Physics, 2011, v. 109, n. 1, p. 37, doi. 10.1080/00268976.2010.532162

By:

Irudayam, Sheeba Jem;
Henchman, Richard H.

Publication type:

Article

From Model Complexes to Metalloprotein Inhibition: A Synergistic Approach to Structure-Based Drug Discovery ( We thank Stewart Adcock for writing the program to generate the initial conformers of 1 and for helpful discussions, and Accelrys for providing the Insight II 2000 software. This work was supported by the University of California, San Diego, a Chris and Warren Hellman Faculty Scholar award (S.M.C.), a Hellman Fellows award (S.M.C.), an American Cancer Society Grant (IRG-70-002-29 to S.M.C.), an NIH Grant (GM-60202-03 to D.T.P.), and, in part, by grants from the NIH, NSF, San Diego Supercomputer Center, Accelrys Inc., NBCR, and W. M. Keck Foundation (to J.A.M.). )

Published in:

Angewandte Chemie, 2003, v. 115, n. 32, p. 3902, doi. 10.1002/ange.200351433

By:

David T. Puerta;
Julie R. Schames;
Richard H. Henchman;
J. Andrew McCammon;
Seth M. Cohen

Publication type:

Article

Energy–entropy method using multiscale cell correlation to calculate binding free energies in the SAMPL8 host–guest challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 8, p. 911, doi. 10.1007/s10822-021-00406-5

By:

Ali, Hafiz Saqib;
Chakravorty, Arghya;
Kalayan, Jas;
de Visser, Samuel P.;
Henchman, Richard H.

Publication type:

Article

Energy-entropy prediction of octanol–water logP of SAMPL7 N-acyl sulfonamide bioisosters.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 7, p. 831, doi. 10.1007/s10822-021-00401-w

By:

Falcioni, Fabio;
Kalayan, Jas;
Henchman, Richard H.

Publication type:

Article

Entropy of Simulated Liquids Using Multiscale Cell Correlation.

Published in:

Entropy, 2019, v. 21, n. 8, p. 750, doi. 10.3390/e21080750

By:

Ali, Hafiz Saqib;
Higham, Jonathan;
Henchman, Richard H.

Publication type:

Article

Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity.

Published in:

WIREs: Computational Molecular Science, 2019, v. 9, n. 3, p. N.PAG, doi. 10.1002/wcms.1393

By:

Huggins, David J.;
Biggin, Philip C.;
Dämgen, Marc A.;
Essex, Jonathan W.;
Harris, Sarah A.;
Henchman, Richard H.;
Khalid, Syma;
Kuzmanic, Antonija;
Laughton, Charles A.;
Michel, Julien;
Mulholland, Adrian J.;
Rosta, Edina;
Sansom, Mark S. P.;
van der Kamp, Marc W.

Publication type:

Article

Overcoming the limitations of cutoffs for defining atomic coordination in multicomponent systems.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 12, p. 705, doi. 10.1002/jcc.25137

By:

Higham, Jonathan;
Henchman, Richard H.

Publication type:

Article

Entropy of flexible liquids from hierarchical force-torque covariance and coordination.

Published in:

Molecular Physics, 2018, v. 116, n. 15/16, p. 1965, doi. 10.1080/00268976.2018.1459002

By:

Higham, Jonathan;
Szu-Yu Chou;
Gräter, Frauke;
Henchman, Richard H.

Publication type:

Article

From Model Complexes to Metalloprotein Inhibition: A Synergistic Approach to Structure-Based Drug Discovery ( We thank Stewart Adcock for writing the program to generate the initial conformers of 1 and for helpful discussions, and Accelrys for providing the Insight II 2000 software. This work was supported by the University of California, San Diego, a Chris and Warren Hellman Faculty Scholar award (S.M.C.), a Hellman Fellows award (S.M.C.), an American Cancer Society Grant (IRG-70-002-29 to S.M.C.), an NIH Grant (GM-60202-03 to D.T.P.), and, in part, by grants from the NIH, NSF, San Diego Supercomputer Center, Accelrys Inc., NBCR, and W. M. Keck Foundation (to J.A.M.). )

Published in:

Angewandte Chemie International Edition, 2003, v. 42, n. 32, p. 3772, doi. 10.1002/anie.200351433

By:

David T. Puerta;
Julie R. Schames;
Richard H. Henchman;
J. Andrew McCammon;
Seth M. Cohen

Publication type:

Article

Extracting hydration sites around proteins from explicit water simulations.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 9, p. 861, doi. 10.1002/jcc.10074

By:

Henchman, Richard H.;
McCammon, J. Andrew

Publication type:

Article

Generation of OPLS-like charges from molecular electrostatic potential using restraints.

Published in:

Journal of Computational Chemistry, 1999, v. 20, n. 5, p. 483, doi. 10.1002/(SICI)1096-987X(19990415)20:5<483::AID-JCC2>3.0.CO;2-4

By:

Henchman, Richard H.;
Essex, Jonathan W.

Publication type:

Article

Free energies of hydration using restrained electrostatic potential derived charges via free energy perturbations and linear response.

Published in:

Journal of Computational Chemistry, 1999, v. 20, n. 5, p. 499, doi. 10.1002/(SICI)1096-987X(19990415)20:5<499::AID-JCC3>3.0.CO;2-J

By:

Henchman, Richard H.;
Essex, Jonathan W.

Publication type:

Article

What Determines the Selectivity of Arginine Dihydroxylation by the Nonheme Iron Enzyme OrfP?

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 5, p. 1795, doi. 10.1002/chem.202004019

By:

Ali, Hafiz Saqib;
Henchman, Richard H.;
Visser, Sam P.

Publication type:

Article

Lignin Biodegradation by a Cytochrome P450 Enzyme: A Computational Study into Syringol Activation by GcoA.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 57, p. 13093, doi. 10.1002/chem.202002203

By:

Ali, Hafiz Saqib;
Henchman, Richard H.;
Visser, Sam P.

Publication type:

Article

Mechanism of Oxidative Ring‐Closure as Part of the Hygromycin Biosynthesis Step by a Nonheme Iron Dioxygenase.

Published in:

ChemCatChem, 2021, v. 13, n. 13, p. 3054, doi. 10.1002/cctc.202100393

By:

Ali, Hafiz Saqib;
Henchman, Richard H.;
Visser, Sam P.

Publication type:

Article

An evaluation review of the prediction of protonation states in proteins versus crystallographic experiment.

Published in:

Crystallography Reviews, 2009, v. 15, n. 4, p. 231, doi. 10.1080/08893110903213700

By:

Fisher, Stuart J.;
Wilkinson, James;
Henchman, Richard H.;
Helliwell, John R.

Publication type:

Article

Structural and dynamic properties of water around acetylcholinesterase.

Published in:

Protein Science: A Publication of the Protein Society, 2002, v. 11, n. 9, p. 2080, doi. 10.1110/ps.0214002

By:

Henchman, Richard H.;
McCammon, J. Andrew

Publication type:

Article

Total free energy analysis of fully hydrated proteins.

Published in:

Proteins, 2023, v. 91, n. 1, p. 74, doi. 10.1002/prot.26411

By:

Kalayan, Jas;
Chakravorty, Arghya;
Warwicker, Jim;
Henchman, Richard H.

Publication type:

Article