Revisiting Free Energy Calculations: A Theoretical Connection to MM/PBSA and Direct Calculation of the Association Free Energy von Swanson, Jessica M.J., Henchman, Richard H., McCammon, J. Andrew

Volltext

Discovery of a Novel Binding Trench in HIV Integrase von Schames, Julie R., Henchman, Richard H., Siegel, Jay S., Sotriffer, Christoph A., Ni, Haihong, McCammon, J. Andrew

Volltext

A gating mechanism proposed from a simulation of a human alpha 7 nicotinic acetylcholine receptor von Law, Richard J, Henchman, Richard H, McCammon, JAndrew

Volltext

Agonist-mediated Conformational Changes in Acetylcholine-binding Protein Revealed by Simulation and Intrinsic Tryptophan Fluorescence von Gao, Fan, Bren, Nina, Burghardt, Thomas P, Hansen, Scott, Henchman, Richard H, Taylor, Palmer, McCammon, J Andrew, Sine, Steven M

Volltext

Molecular Dynamics of Acetylcholinesterase von Shen, Tongye, Tai, Kaihsu, Henchman, Richard H, McCammon, J. Andrew

Volltext

Structural and dynamic properties of water around acetylcholinesterase von Henchman, Richard H., McCammon, J. Andrew

Volltext

Partition function for a simple liquid using cell theory parametrized by computer simulation von Henchman, Richard H.

Volltext

Extracting hydration sites around proteins from explicit water simulations von Henchman, Richard H., McCammon, J. Andrew

Volltext

Ligand-Induced Conformational Change in the α7 Nicotinic Receptor Ligand Binding Domain von Henchman, Richard H., Wang, Hai-Long, Sine, Steven M., Taylor, Palmer, Andrew McCammon, J.

Volltext

Mechanism of Acetylcholinesterase Inhibition by Fasciculin:  A 5-ns Molecular Dynamics Simulation von Tai, Kaihsu, Shen, Tongye, Henchman, Richard H, Bourne, Yves, Marchot, Pascale, McCammon, J. Andrew

Volltext

The Dynamics of Ligand Barrier Crossing inside the Acetylcholinesterase Gorge von Bui, Jennifer M., Henchman, Richard H., McCammon, J. Andrew

Volltext

Properties of Water Molecules in the Active Site Gorge of Acetylcholinesterase from Computer Simulation von Henchman, Richard H., Tai, Kaihsu, Shen, Tongye, McCammon, J. Andrew

Volltext

From Model Complexes to Metalloprotein Inhibition: A Synergistic Approach to Structure-Based Drug Discovery von Puerta, David T., Schames, Julie R., Henchman, Richard H., McCammon, J. Andrew, Cohen, Seth M.

Volltext

Transition-State Theory Model for the Diffusion Coefficients of Small Penetrants in Glassy Polymers von Gray-Weale, Angus A, Henchman, Richard H, Gilbert, Robert G, Greenfield, Michael L, Theodorou, Doros N

Volltext

Conformational and Enantioselectivity in Host−Guest Chemistry:  The Selective Binding of Cis Amides Examined by Free Energy Calculations von Henchman, Richard H, Kilburn, Jeremy D, Turner, David L, Essex, Jonathan W

Volltext

Generation of OPLS-like charges from molecular electrostatic potential using restraints von Henchman, Richard H., Essex, Jonathan W.

Volltext

Free energies of hydration using restrained electrostatic potential derived charges via free energy perturbations and linear response von Henchman, Richard H., Essex, Jonathan W.

Volltext

Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity von Huggins, DJ, Biggin, PC, Dämgen, MA, Essex, JW, Harris, SA, Henchman, RH, Khalid, S, Kuzmanic, A, Laughton, CA, Michel, J, Mulholland, AJ, Rosta, E, Sansom, MSP, van der Kamp, MW

Volltext bestellen