المؤلفون: Cong Liu, Emiliano Brini, Ken A. Dill

المصدر: Journal of chemical theory and computation. 18(1)

مصطلحات موضوعية: Molecular Docking Simulation, Proteins, Physical and Theoretical Chemistry, Molecular Dynamics Simulation, Ligands, Computer Science Applications, Protein Binding

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4af5305c9ddb32755202c403f3816725Test
https://pubmed.ncbi.nlm.nih.gov/34877865Test

المؤلفون: Cong Liu, Evangelos A. Coutsias, Ken A. Dill, Sergei Kotelnikov, Andrey Alekseenko, Mikhail Ignatov, Dzmitry Padhorny, Dima Kozakov, Emiliano Brini, Mark Lukin

المصدر: J Comput Aided Mol Des

مصطلحات موضوعية: Macrocyclic Compounds, Design data, Computer science, Molecular Dynamics Simulation, Ligands, Energy minimization, 01 natural sciences, Article, Computational science, Molecular dynamics, 0103 physical sciences, Drug Discovery, Aspartic Acid Endopeptidases, Humans, Physical and Theoretical Chemistry, Binding Sites, 010304 chemical physics, 0104 chemical sciences, Computer Science Applications, Molecular Docking Simulation, 010404 medicinal & biomolecular chemistry, Protein–ligand docking, Docking (molecular), Drug Design, Thermodynamics, Template based, Amyloid Precursor Protein Secretases, Monte Carlo Method, Protein Binding

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::106e6931dd1404c95e61783f6d35abdfTest
https://doi.org/10.1007/s10822-019-00257-1Test

المؤلفون: Dzmitry Padhorny, Zhuyezi Sun, Sergei Kotelnikov, Yaroslav Kholodov, Istvan Kolosvari, Andrey Alekseenko, Cong Liu, Dima Kozakov, Ivan V Grebenkin, Ken A. Dill, Alberto Perez, Mikhail Ignatov, Andrey Kazennov

المصدر: Journal of computer-aided molecular design, vol 33, iss 1

مصطلحات موضوعية: Computer science, Medicinal & Biomolecular Chemistry, Monte Carlo method, Molecular Conformation, Molecular Dynamics Simulation, Crystallography, X-Ray, Ligands, Energy minimization, 01 natural sciences, Article, Databases, Medicinal and Biomolecular Chemistry, Theoretical and Computational Chemistry, 0103 physical sciences, Drug Discovery, Physical and Theoretical Chemistry, Databases, Protein, Monte Carlo, Quantitative Biology::Biomolecules, Crystallography, Binding Sites, 010304 chemical physics, Protein, MD, Translational motion, Cathepsins, Manifold, Minimization, 0104 chemical sciences, Computer Science Applications, Molecular Docking Simulation, 010404 medicinal & biomolecular chemistry, Docking (molecular), Drug Design, X-Ray, Thermodynamics, Computer-Aided Design, Pose prediction, Minification, Monte Carlo Method, Algorithm, Cathepsin S, D3R, Protein Binding, Protein ligand

وصف الملف: application/pdf

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::78e19b71fc0da1cb5535fe69a54936cfTest
https://doi.org/10.1007/s10822-018-0176-0Test

المؤلفون: Alberto Perez, Frank K Brown, Bradley Sherborne, Tomi K. Sawyer, M. Katharine Holloway, Sookhee Ha, Joseph A. Morrone, Ken A. Dill, Qiaolin Deng

المصدر: Journal of chemical theory and computation. 13(2)

مصطلحات موضوعية: 0301 basic medicine, Protein Conformation, alpha-Helical, MDMX, Molecular simulation, Computational biology, Molecular Dynamics Simulation, 01 natural sciences, 03 medical and health sciences, Molecular dynamics, Computational chemistry, 0103 physical sciences, Physical and Theoretical Chemistry, Peptide ligand, 010304 chemical physics, Chemistry, Binding properties, Proto-Oncogene Proteins c-mdm2, Affinities, Computer Science Applications, body regions, 030104 developmental biology, α helical, Thermodynamics, Peptides, Protein ligand, Protein Binding

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::901df5d1563fec55e5ce6a5140dfc1c3Test
https://pubmed.ncbi.nlm.nih.gov/28042965Test