Search Results - "Hartsough, David S."

Development of α-keto-based inhibitors of cruzain, a cysteine protease implicated in Chagas disease by Choe, Youngchool, Brinen, Linda S., Price, Mark S., Engel, Juan C., Lange, Meinolf, Grisostomi, Corinna, Weston, Scott G., Pallai, Peter V., Cheng, Hong, Hardy, Larry W., Hartsough, David S., McMakin, Marsha, Tilton, Robert F., Baldino, Carmen M., Craik, Charles S.

“…A series of novel α-keto based inhibitors has been developed that covalently binds to the active site of cruzain, a cysteine protease crucial for the life…”
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Potential of Mean Force Calculations on the SN1 Fragmentation of tert-Butyl Chloride by Hartsough, David S, Merz, Kenneth M. Jr

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ArQiologist:  An Integrated Decision Support Tool for Lead Optimization by Rojnuckarin, Atipat, Gschwend, Daniel A, Rotstein, Sergio H, Hartsough, David S

“…This paper describes ArQiologist, a Web-based tool that integrates chemical, analytical, biological, and computational data to facilitate decision support for…”
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Protein dynamics and solvation in aqueous and nonaqueous environments by Hartsough, David S, Merz, Kenneth M

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Designing combinatorial libraries for efficient screening by Manchester, John I, Hartsough, David S

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Determination of Atomic Charges Including solvation and Conformational Effects by Marrone, Tami J, Hartsough, David S, Merz, Kenneth M

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Solvation and Dynamics of Chymotrypsin in Hexane by Toba, S, Hartsough, David S, Merz, Kenneth M

“…We have investigated the serine protease γ-chymotrypsin (γ-CT) in three different solvation environments using molecular dynamics simulations. These solvation…”
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Calculation of solvation free energies using a density functional/molecular dynamics coupled potential by Stanton, Robert V, Hartsough, David S, Merz, Kenneth M

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Dynamic Force Field Models: Molecular Dynamics Simulations of Human Carbonic Anhydrase II Using a Quantum Mechanical/Molecular Mechanical Coupled Potential by Hartsough, David S, Merz, Kenneth M. Jr

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Protein flexibility in aqueous and nonaqueous solutions by Hartsough, David S., Merz, Kenneth M.

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