المؤلفون: Lieyang Chen, Anthony Cruz, Steven Ramsey, Callum J Dickson, Jose S Duca, Viktor Hornak, David R Koes, Tom Kurtzman

المصدر: PLoS ONE, Vol 14, Iss 8, p e0220113 (2019)

مصطلحات موضوعية: Medicine, Science

وصف الملف: electronic resource

Relation: https://doaj.org/toc/1932-6203

URL الوصول: https://doaj.org/article/1b18d4982db141da83dc26f8ff936f75

المؤلفون: Rajat Kumar Pal, Satishkumar Gadhiya, Steven Ramsey, Pierpaolo Cordone, Lauren Wickstrom, Wayne W Harding, Tom Kurtzman, Emilio Gallicchio

المصدر: PLoS ONE, Vol 14, Iss 9, p e0222902 (2019)

مصطلحات موضوعية: Medicine, Science

وصف الملف: electronic resource

Relation: https://doaj.org/toc/1932-6203

URL الوصول: https://doaj.org/article/d6a2f7dc5fbd4c8b88743949e59a4d94

المؤلفون: Crystal Nguyen, Takeshi Yamazaki, Andriy Kovalenko, David A Case, Michael K Gilson, Tom Kurtzman, Tyler Luchko

المصدر: PLoS ONE, Vol 14, Iss 7, p e0219473 (2019)

مصطلحات موضوعية: Medicine, Science

وصف الملف: electronic resource

Relation: https://doaj.org/toc/1932-6203

URL الوصول: https://doaj.org/article/9764eb4a73724c5db0cf25ba57afe59d

المؤلفون: Lieyang Chen (7288751), Anthony Cruz (49044), Daniel R. Roe (1899412), Andrew C. Simmonett (1441696), Lauren Wickstrom (1553410), Nanjie Deng (4475194), Tom Kurtzman (1325889)

مصطلحات موضوعية: Biophysics, Biochemistry, Physiology, Ecology, Cancer, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, order entropy terms, particle mesh Ewald, dynamics analysis software CPPTRAJ, PME-GIST obtains solvation, PME-GIST end-state analyses, Solvation Free Energies, R 2, kcal, TI calculations, LJ, Long-Range Lennard-Jones Interactions, Grid Inhomogeneous Solvation Theory.

Relation: https://figshare.com/articles/journal_contribution/Thermodynamic_Decomposition_of_Solvation_Free_Energies_with_Particle_Mesh_Ewald_and_Long-Range_Lennard-Jones_Interactions_in_Grid_Inhomogeneous_Solvation_Theory/14390537

الاتاحة: https://doi.org/10.1021/acs.jctc.0c01185.s006

المؤلفون: Lauren Wickstrom, Emilio Gallicchio, Lieyang Chen, Tom Kurtzman, Nanjie Deng

المصدر: Phys Chem Chem Phys

مصطلحات موضوعية: Condensed Matter::Materials Science, Entropy, General Physics and Astronomy, Thermodynamics, Physical and Theoretical Chemistry, Molecular Dynamics Simulation, Ligands, Article, Protein Binding

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b166fd2ef6dc3d5e4d45f4cd06a519bf
https://europepmc.org/articles/PMC9044818/

المؤلفون: Solmaz Azimi, Joe Z. Wu, Sheenam Khuttan, Tom Kurtzman, Nanjie Deng, Emilio Gallicchio

المصدر: J Comput Aided Mol Des

مصطلحات موضوعية: Chemical Physics (physics.chem-ph), Physics - Chemical Physics, Drug Discovery, FOS: Physical sciences, Proteins, Reproducibility of Results, Thermodynamics, Physical and Theoretical Chemistry, Molecular Dynamics Simulation, Ligands, Article, Computer Science Applications, Protein Binding

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::42656520d943e8a1516614932ac2831d
http://arxiv.org/abs/2107.05155

المؤلفون: Andrew C. Simmonett, Nanjie Deng, Daniel R. Roe, Lieyang Chen, Anthony Cruz, Tom Kurtzman, Lauren Wickstrom

المصدر: J Chem Theory Comput

مصطلحات موضوعية: Physics, Range (particle radiation), 010304 chemical physics, Solvation, Thermodynamics, Thermodynamic integration, 01 natural sciences, Potential energy, Article, Computer Science Applications, Entropy (classical thermodynamics), Molecular dynamics, Particle Mesh, 0103 physical sciences, Molecule, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::93b66ed65f60e29117f95f6a92944ccc
https://doi.org/10.26434/chemrxiv.13140011.v1

المؤلفون: Lieyang Chen, Anthony Cruz, Mossa Ghattas, Yeonji Ji, Daniel J. McKay, Kunhui Huang, Brian Olson, Tom Kurtzman

المصدر: ChemRxiv
Journal of Computer-Aided Molecular Design

مصطلحات موضوعية: Virtual screening, Models, Molecular, Solvation thermodynamics, Computer science, Protein Conformation, Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), Pneumonia, Viral, Drug Evaluation, Preclinical, Computational biology, Molecular Dynamics Simulation, Viral Nonstructural Proteins, Ligands, 01 natural sciences, Antiviral Agents, Article, Small Molecule Libraries, Betacoronavirus, Structure-Activity Relationship, Catalytic Domain, 0103 physical sciences, Drug Discovery, Humans, Molecular Targeted Therapy, Physical and Theoretical Chemistry, Pandemics, Binding Sites, 010304 chemical physics, Drug discovery, SARS-CoV-2, Solvation, COVID-19, Water, Small molecule, 0104 chemical sciences, Data mapping, Computer Science Applications, COVID-19 Drug Treatment, 010404 medicinal & biomolecular chemistry, Models, Chemical, Docking (molecular), Drug Design, Thermodynamics, Rational lead modification, Pharmacophore, Coronavirus Infections

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4c0945bbf3bbca5e6f6e49bc6eb2b812
https://doi.org/10.26434/chemrxiv.12275705

المؤلفون: Nguyen, Crystal N., Young, Tom Kurtzman, Gilson, Michael K.

المصدر: The Journal of Chemical Physics ; volume 137, issue 14 ; ISSN 0021-9606 1089-7690

الاتاحة: https://doi.org/10.1063/1.4751113
https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/1.4751113/9501179/149901_1_online.pdf

المؤلفون: Rajat K. Pal, Emilio Gallicchio, Steven Ramsey, Wayne W. Harding, Satishkumar Gadhiya, Pierpaolo Cordone, Tom Kurtzman, Lauren Wickstrom

المصدر: ACS Medicinal Chemistry Letters. 9:990-995

مصطلحات موضوعية: 0301 basic medicine, Stereochemistry, Chemistry, Hydrogen bond, Organic Chemistry, Biochemistry, 03 medical and health sciences, 030104 developmental biology, 0302 clinical medicine, Dopamine receptor D3, Docking (molecular), Dopamine receptor D2, Drug Discovery, Molecule, Moiety, Receptor, Selectivity, 030217 neurology & neurosurgery

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::91918e7df63d11da9900cf7c9b10465b
https://doi.org/10.1021/acsmedchemlett.8b00229

المؤلفون: Tom Kurtzman, Minsup Kim, Sang Won Jung, Art E. Cho, Steven Ramsey

المصدر: Scientific Reports, Vol 8, Iss 1, Pp 1-11 (2018)
Scientific Reports

مصطلحات موضوعية: 0301 basic medicine, Protein Conformation, Biotin, lcsh:Medicine, Molecular Dynamics Simulation, Ligands, Molecular Docking Simulation, Article, User-Computer Interface, 03 medical and health sciences, Molecular dynamics, Protein structure, Computational chemistry, Catalytic Domain, Humans, Enzyme Inhibitors, lcsh:Science, Virtual screening, Multidisciplinary, Chemistry, lcsh:R, Water, computer.file_format, Protein Data Bank, High-Throughput Screening Assays, 030104 developmental biology, Receptors, Androgen, Docking (molecular), Acetylcholinesterase, lcsh:Q, Streptavidin, Target protein, Pharmacophore, computer, Protein Binding

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::54590ce1ea5ec4b96f419682fc6a4b86
http://link.springer.com/article/10.1038/s41598-018-28546-z

المؤلفون: Emilio Gallicchio, Peng He, Sheila Sarkar, Lauren Wickstrom, Tom Kurtzman

المصدر: J Phys Chem B

مصطلحات موضوعية: chemistry.chemical_classification, Physics::Biological Physics, Quantitative Biology::Biomolecules, Cyclodextrin, Chemistry, Protein Conformation, beta-Cyclodextrins, Solvation, Molecular Dynamics Simulation, Molecular mechanics, Article, Surfaces, Coatings and Films, Solvent, Theory analysis, Molecular dynamics, Chemical physics, Solvent models, Materials Chemistry, Solvents, Molecule, Thermodynamics, Physical and Theoretical Chemistry, Physics::Chemical Physics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a426c218ea116c74d22e904693c25135
https://pubmed.ncbi.nlm.nih.gov/31509409

المؤلفون: Peng He, Sheila Sarkar, Emilio Gallicchio, Tom Kurtzman, Lauren Wickstrom

مصطلحات موضوعية: Physics::Biological Physics, Quantitative Biology::Biomolecules, Physics::Chemical Physics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::594fdeb8b62c8f8a4caaea7c720cc102
https://doi.org/10.26434/chemrxiv.8983715

المؤلفون: Takeshi Yamazaki, Tyler Luchko, Michael K. Gilson, Tom Kurtzman, Crystal N. Nguyen, Andriy Kovalenko, David A. Case

المصدر: PLoS ONE
PLoS ONE, Vol 14, Iss 7, p e0219473 (2019)

مصطلحات موضوعية: Hydrogen, Entropy, Molecular Conformation, 01 natural sciences, Molecular dynamics, Catalytic Domain, Statistical physics, Entropy (energy dispersal), Materials, Free Energy, Physics, Multidisciplinary, 010304 chemical physics, biology, Chemical Reactions, Enzymes, Solutions, Chemistry, Physical Sciences, Molecular Density, Probability distribution, Medicine, Thermodynamics, Research Article, Chemical Elements, Statistical Distributions, Science, Materials Science, chemistry.chemical_element, Solvation, Molecular Dynamics Simulation, 010402 general chemistry, Molecular recognition, 0103 physical sciences, Solutes, Binding Sites, Active site, Water, Probability Theory, 0104 chemical sciences, Oxygen, chemistry, Mixtures, biology.protein, Solvents, Mathematics

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::076bfd6a1eaeb74659f862098e8d0fc4
https://nrc-publications.canada.ca/eng/view/object/?id=6a7d0ce4-910e-45b0-bbc9-ff0069ed0281

المؤلفون: Eric Chen, Anthony Cruz, Viktor Hornak, David Koes, Tom Kurtzman

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::363e9601281681f597b3979b26913abd
https://doi.org/10.17504/protocols.io.3rngm5e

المؤلفون: Tom Kurtzman, José S. Duca, Callum J. Dickson, David Ryan Koes, Steven Ramsey, Lieyang Chen, Anthony Cruz, Viktor Hornak

مصطلحات موضوعية: Virtual screening, Generalization, business.industry, Deep learning, Structure based, Artificial intelligence, Machine learning, computer.software_genre, business, Convolutional neural network, computer, Autodock vina

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::798176a7370393047999e5e0b30cab0b
https://doi.org/10.26434/chemrxiv.7886165.v1

المؤلفون: Tom Kurtzman, Ido Y. Ben-Shalom, Michael K. Gilson, Charles Y. Lin, Ross C. Walker

مصطلحات موضوعية: Steric effects, Physics, Quantitative Biology::Biomolecules, Binding Sites, Protein Conformation, Monte Carlo method, Equations of motion, Proteins, Water, Molecular Dynamics Simulation, Grid, Potential energy, Article, Computer Science Applications, Molecular dynamics, Protein structure, Chemical physics, Thermodynamics, Protein folding, Physical and Theoretical Chemistry, Monte Carlo Method

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0aa00ffb7974a7531d64fe13646f8916
https://europepmc.org/articles/PMC6456390/

المؤلفون: Tom Kurtzman, Maarten E. A. Reith, Sudharshan Madapa, Ian Alberts, Satishkumar Gadhiya, Wayne W. Harding, Steven Ramsey

المصدر: European Journal of Medicinal Chemistry. 125:255-268

مصطلحات موضوعية: 0301 basic medicine, Berberine, Stereochemistry, Stepholidine, Ligands, Article, Receptors, Dopamine, Cocaine-Related Disorders, Structure-Activity Relationship, 03 medical and health sciences, chemistry.chemical_compound, 0302 clinical medicine, Dopamine receptor D3, Dopamine receptor D2, Drug Discovery, Animals, Humans, Binding site, Receptor, Pharmacology, Binding Sites, Receptors, Dopamine D2, Receptors, Dopamine D1, Organic Chemistry, Receptors, Dopamine D3, General Medicine, Molecular Docking Simulation, 030104 developmental biology, chemistry, Docking (molecular), Dopamine receptor, Alkoxy group, 030217 neurology & neurosurgery

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f7c968b0cc079cd1ce5990daa7b08a8b
https://doi.org/10.1016/j.ejmech.2016.09.036

المؤلفون: Rajat K. Pal, Tom Kurtzman, Lauren Wickstrom, William F. Flynn, Kamran Haider, Tetiana Taran, Ronald M. Levy, Divya Kaur, Emilio Gallicchio, Junchao Xia

المصدر: Journal of Computer-Aided Molecular Design. 31:29-44

مصطلحات موضوعية: Work (thermodynamics), Implicit solvation, Molecular Conformation, Thermodynamics, Molecular Dynamics Simulation, Ligands, 010402 general chemistry, 01 natural sciences, Ion, Molecular dynamics, symbols.namesake, Combined treatment, 0103 physical sciences, Drug Discovery, Humans, Physical and Theoretical Chemistry, Binding site, Binding Sites, 010304 chemical physics, Chemistry, Solvation, Proteins, Water, 0104 chemical sciences, Computer Science Applications, Drug Design, Debye–Hückel equation, Solvents, symbols, Protein Binding

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::637d075743319239ee98dccb05b2ff4b
https://doi.org/10.1007/s10822-016-9956-6

المؤلفون: Crystal N. Nguyen, Ross C. Walker, Tom Kurtzman, Michael K. Gilson, Romelia Salomon-Ferrer, Steven Ramsey

المصدر: Journal of Computational Chemistry. 37:2029-2037

مصطلحات موضوعية: Surface Properties, Implicit solvation, Molecular Dynamics Simulation, 010402 general chemistry, 01 natural sciences, Article, Set (abstract data type), Molecular dynamics, Computational chemistry, 0103 physical sciences, Statistical physics, Structure (mathematical logic), 010304 chemical physics, Chemistry, Solvation, Proteins, Water, General Chemistry, Grid, 0104 chemical sciences, Characterization (materials science), Computational Mathematics, Solvation shell, Solubility, Thermodynamics, Algorithms

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d492abf22ba78a854e43a8fdf719deea
https://doi.org/10.1002/jcc.24417