Výsledky vyhledávání - "Daniel Cheney"

Levels of symmetry adapted perturbation theory (SAPT). II. Convergence of interaction energy components

Autor: Jeffrey Schriber, Daniel Cheney, C. David Sherrill

Symmetry adapted perturbation theory (SAPT) is a valuable theoretical technique use- ful in quantifying intermolecular interaction energies in terms of four physically meaningful components: electrostatics, exchange-repulsion, induction, and London d

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::677a8fc1b86d5a64068580d831cfd6ae
https://doi.org/10.26434/chemrxiv-2023-ftt1v

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Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge

Autor: c. david sherrill, Daniel Cheney, Steven Spronk, Andy Jiang, Derek Metcalf

Atomic charges are critical quantities in molecular mechanics and molecular dynamics, but obtaining these quantities requires heuristic choices based on atom-typing or relatively expensive quantum mechanical methods to generate a density to be partit

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::7c821f44cfa4b170bfc15ef7619425e7
https://doi.org/10.26434/chemrxiv.12980150

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AP-Net: An Atomic-Pairwise Neural Network for Smooth and Transferable Interaction Potentials

Autor: David Sherrill, Daniel Cheney, Steven Spronk, Alexios Koutsoukas, Derek Metcalf, Zachary Glick

Intermolecular interactions are critical to many chemical phenomena, but their accurate computation using ab initio methods is often limited by computational cost. The recent emergence of machine learning (ML) potentials may be a promising alternativ

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8ff3a2e58b37e1b1872b5a9038add984
https://doi.org/10.26434/chemrxiv.12246020

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Novel inhibitors of IMPDH: a highly potent and selective quinolone-based series

Autor: Scott H, Watterson, Marianne, Carlsen, T G Murali, Dhar, Zhongqi, Shen, William J, Pitts, Junqing, Guo, Henry H, Gu, Derek, Norris, John, Chorba, Ping, Chen, Daniel, Cheney, Mark, Witmer, Catherine A, Fleener, Katherine, Rouleau, Robert, Townsend, Diane L, Hollenbaugh, Edwin J, Iwanowicz

Publikováno v: Bioorganicmedicinal chemistry letters. 13(3)

A series of novel quinolone-based small molecule inhibitors of inosine monophosphate dehydrogenase (IMPDH) was explored. The synthesis and the structure-activity relationships (SARs) derived from in vitro studies are described.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::5c8955482e9f2429abef464a1ed08d76
https://pubmed.ncbi.nlm.nih.gov/12565968

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Commercial Airplane Certification Process Study

Autor: Daniel Cheney

Publikováno v: AIAA's Aircraft Technology, Integration, and Operations (ATIO) 2002 Technical Forum.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::21b85f05e2fac1fc1b526cfe9028f616
https://doi.org/10.2514/6.2002-5892

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Flexural Creep Apparatus and Testing for Structural Composite Lumber

Autor: Milo Clauson, Daniel Cheney, Robert J. Leichti, R. E. Link, M. R. Mitchell

Publikováno v: Journal of Testing and Evaluation. 35:14102

A specification to test and evaluate the flexural creep and duration of load effects for structural wood-based products was finalized as ASTM D 6815-02. The test method requires relatively large forces be sustained for at least 90 days. Further, the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::43ebe6caea6962f5e200820290116dde
https://doi.org/10.1520/jte14102

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