نتائج البحث - "Ken A. Dill"

1

MELD-Bracket Ranks Binding Affinities of Diverse Sets of Ligands

المؤلفون: Sridip Parui, James C. Robertson, Sandeep Somani, Gary Tresadern, Cong Liu, Ken A. Dill

المصدر: Journal of Chemical Information and Modeling. 63:2857-2865

مصطلحات موضوعية: General Chemical Engineering, General Chemistry, Library and Information Sciences, Computer Science Applications

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::3f1ae9fbbba6a2937bb1b21310525f2dTest
https://doi.org/10.1021/acs.jcim.3c00243Test

2

Accelerating Protein Folding Molecular Dynamics Using Inter-Residue Distances from Machine Learning Servers

المؤلفون: Roy Nassar, Emiliano Brini, Sridip Parui, Cong Liu, Gregory L. Dignon, Ken A. Dill

المصدر: Journal of chemical theory and computation, vol 18, iss 3

مصطلحات موضوعية: Computer Software, Machine Learning, Protein Folding, Chemical Physics, Theoretical and Computational Chemistry, Protein Conformation, Computational Biology, Bioengineering, Bayes Theorem, Biochemistry and Cell Biology, Physical and Theoretical Chemistry, Molecular Dynamics Simulation, Computer Science Applications

وصف الملف: application/pdf

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fbfa8df44250a959551fd1893bd82dffTest
https://pubmed.ncbi.nlm.nih.gov/35133832Test

3

BioMThermDB 1.0: Thermophysical Database of Proteins in Solutions

المؤلفون: Mina Nikolić, Sandi Brudar, Evangelos Coutsias, Ken A. Dill, Miha Lukšič, Carlos Simmerling, Barbara Hribar-Lee

المصدر: International Journal of Molecular Sciences; Volume 23; Issue 23; Pages: 15371
International journal of molecular sciences, vol 23, iss 23

وصف الملف: application/pdf

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::db661d90bcbb6cbf904778c83951246cTest

4

Accelerating Molecular Dynamics Enrichments of High-Affinity Ligands for Proteins

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

5

Sampling and refinement protocols for template-based macrocycle docking: 2018 D3R Grand Challenge 4

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

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

6

Monte Carlo on the manifold and MD refinement for binding pose prediction of protein–ligand complexes: 2017 D3R Grand Challenge

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

7

MELD × MD Folds Nonthreadables, Giving Native Structures and Populations

المؤلفون: Alberto Perez, James C. Robertson, Ken A. Dill

المصدر: Journal of chemical theory and computation, vol 14, iss 12

وصف الملف: application/pdf

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3b0064d87d4c86930c05434b61519a32Test
https://doi.org/10.1021/acs.jctc.8b00886Test

8

Caliber Corrected Markov Modeling (C2M2): Correcting Equilibrium Markov Models

المؤلفون: Purushottam D. Dixit, Ken A. Dill

المصدر: Journal of Chemical Theory and Computation. 14:1111-1119

مصطلحات موضوعية: 010304 chemical physics, Smoluchowski coagulation equation, Markov chain, Principle of maximum entropy, Markov process, Observable, Harmonic (mathematics), Markov model, 01 natural sciences, Computer Science Applications, symbols.namesake, 0103 physical sciences, symbols, Statistical physics, Physical and Theoretical Chemistry, Diffusion (business), 010306 general physics, Mathematics

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::120b344042eabe7711acebda4d6d52dbTest
https://doi.org/10.1021/acs.jctc.7b01126Test

9

Adapting the semi-explicit assembly solvation model for estimating water-cyclohexane partitioning with the SAMPL5 molecules

المؤلفون: Emiliano Brini, Ken A. Dill, S. Shanaka Paranahewage, Christopher J. Fennell

المصدر: Journal of computer-aided molecular design, vol 30, iss 11

مصطلحات موضوعية: Cyclohexane, Medicinal & Biomolecular Chemistry, Thermodynamic integration, Chemical, SAMPL, 010402 general chemistry, 01 natural sciences, Article, Force field (chemistry), Physics::Geophysics, Medicinal and Biomolecular Chemistry, chemistry.chemical_compound, Molecular dynamics, Solvation free energy, Cyclohexanes, Models, Theoretical and Computational Chemistry, Computational chemistry, 0103 physical sciences, Drug Discovery, Molecule, Computer Simulation, Statistical physics, Physical and Theoretical Chemistry, Physics::Atmospheric and Oceanic Physics, SEA, Molecular Structure, 010304 chemical physics, Distribution coefficient, Solvation, Water, Solvation model, 0104 chemical sciences, Computer Science Applications, Models, Chemical, Pharmaceutical Preparations, Solubility, chemistry, Solvents, Thermodynamics, Free energies, Partitioning

وصف الملف: application/pdf

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9efcd44235eaec721cc4be933efd0d97Test
https://doi.org/10.1007/s10822-016-9961-9Test

10

Predicting Protein Dimer Structures Using MELD × MD

المؤلفون: Emiliano Brini, Ken A. Dill, Dima Kozakov

المصدر: J Chem Theory Comput

مصطلحات موضوعية: 010304 chemical physics, Chemistry, Protein Conformation, Protein dimer, Proteins, Computational biology, Molecular Dynamics Simulation, 01 natural sciences, Article, Computer Science Applications, chemistry.chemical_compound, 0103 physical sciences, Physical and Theoretical Chemistry, Protein Multimerization

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bf975843297f5d6babf96092f0eb0510Test
https://europepmc.org/articles/PMC6690486Test/

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