المؤلفون: Viguera Diez, Juan, 1997

مصطلحات موضوعية: machine learning, Cheminformatics, conformational sampling, generative models, drug discovery, Boltzmann generators

وصف الملف: electronic

URL الوصول: https://research.chalmers.se/publication/540237
https://research.chalmers.se/publication/540237/file/540237_Fulltext.pdf

المؤلفون: Olivier Beyens, Hans De Winter

المصدر: Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-11 (2024)

مصطلحات موضوعية: Molecular dynamics, Cosolvent simulations, Metadynamics, Conformational sampling, Drug design, Information technology, T58.5-58.64, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/1758-2946

URL الوصول: https://doaj.org/article/7cdf005b3f8f4c859640cf37f7efde90

المؤلفون: Sheenam Khuttan, Emilio Gallicchio

مصطلحات موضوعية: Biophysics, Biochemistry, Biotechnology, Sociology, Computational Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, validation provide evidence, unconverged estimates rather, models ’ accuracy, length simulation fluctuates, benchmark studies reflect, significant contributing factor, ligand move independently, accelerated conformational sampling, rbfe value produced, intrinsic statistical variance, true value, significant fraction, conformational reorganization, statistical variance, statistical noise, statistical fluctuations, two copies, torsional degrees, metadynamics sampling, ligand reorganization, errors observed, drastically reduce

Relation: https://figshare.com/articles/journal_contribution/What_to_Make_of_Zero_Resolving_the_Statistical_Noise_from_Conformational_Reorganization_in_Alchemical_Binding_Free_Energy_Estimates_with_Metadynamics_Sampling/25043636

الاتاحة: https://doi.org/10.1021/acs.jctc.3c01250.s001
https://figshare.com/articles/journal_contribution/What_to_Make_of_Zero_Resolving_the_Statistical_Noise_from_Conformational_Reorganization_in_Alchemical_Binding_Free_Energy_Estimates_with_Metadynamics_Sampling/25043636

المؤلفون: Wenhui Zhang, Reagan J. Meredith, Xiaocong Wang, Robert J. Woods, Ian Carmichael, Anthony S. Serianni

مصطلحات موضوعية: Biophysics, Biochemistry, Biotechnology, Sociology, Hematology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, residue hydrogen bonding, density functional theory, preferred linkage geometry, linkage torsion angles, glucopyranoside (< b, enable conformational sampling, six trans -<, 3 , 13 , 1 , determine mean values, linkage conformation, sampling several, mean values, aqueous 1, ϕ <, ψ <, ribo <, j <, wider range, two disaccharides, results show

Relation: https://figshare.com/articles/journal_contribution/Does_Inter-Residue_Hydrogen_Bonding_in_1_4_-Linked_Disaccharides_Influence_Linkage_Conformation_in_Aqueous_Solution_/25305976

الاتاحة: https://doi.org/10.1021/acs.jpcb.3c07448.s001

المؤلفون: Trang T. Tran, Gail E. Fanucci

المصدر: Viruses, Vol 16, Iss 2, p 236 (2024)

مصطلحات موضوعية: HIV-1 protease, conformational sampling, natural polymorphism, site-directed spin-labeling, DEER spectroscopy, EPR, Microbiology, QR1-502

Relation: https://www.mdpi.com/1999-4915/16/2/236; https://doaj.org/toc/1999-4915; https://doaj.org/article/8351f3cb9612483c9113051b31592ebc

الاتاحة: https://doi.org/10.3390/v16020236
https://doaj.org/article/8351f3cb9612483c9113051b31592ebc

المؤلفون: Ermondi, Giuseppe, Jimenez, Diego Garcia, Sebastiano, Matteo Rossi, Kihlberg, Jan, Caron, Giulia

المصدر: Pharmaceutics. 15(1)

مصطلحات موضوعية: bRo5, conformational sampling, early drug discovery, molecular chameleon, NMR, PROTAC

وصف الملف: electronic

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-497728
https://doi.org/10.3390/pharmaceutics15010272
https://uu.diva-portal.org/smash/get/diva2:1741717/FULLTEXT01.pdf

المؤلفون: Xia, Qiancheng, Fu, Qiuyu, Shen, Cheng, Brenk, Ruth, Huang, Niu

المصدر: J Comput Chem ; ISSN:1096-987X ; Volume:46 ; Issue:1

مصطلحات موضوعية: conformational sampling, docking, enrichment, pose reproduction, virtual screening

Relation: https://doi.org/10.1002/jcc.27516; https://pubmed.ncbi.nlm.nih.gov/39476310

الاتاحة: https://doi.org/10.1002/jcc.27516
https://pubmed.ncbi.nlm.nih.gov/39476310

المؤلفون: Begnini, Fabio, Poongavanam, Vasanthanathan, Atilaw, Yoseph, Erdélyi, Máté, 1975, Schiesser, Stefan, Kihlberg, Jan

المصدر: ACS Medicinal Chemistry Letters. 12(6):983-990

مصطلحات موضوعية: Cell permeability, conformational sampling, macrocycle, NMR spectroscopy

وصف الملف: electronic

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-448939
https://doi.org/10.1021/acsmedchemlett.1c00126
https://uu.diva-portal.org/smash/get/diva2:1579970/FULLTEXT01.pdf

المؤلفون: Samuel G. Holmes, Balaji Nagarajan, Umesh R. Desai

المصدر: Computational and Structural Biotechnology Journal, Vol 20, Iss , Pp 3884-3898 (2022)

مصطلحات موضوعية: 3-O-Sulfation, Heparan sulfate, Molecular dynamics, Conformational sampling, Conformational changes, 3OSTs, Biotechnology, TP248.13-248.65

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S200103702200294X; https://doaj.org/toc/2001-0370

URL الوصول: https://doaj.org/article/113bcb8d9ce64cb2b059e35c2ec9c773

المؤلفون: Das, Susanta, Merz, Jr., Kenneth M.

مصطلحات موضوعية: Conformational search engines, Global minima, Conformational sampling, Molecular structure determination, Collisional Cross Section

Relation: https://doi.org/10.5281/zenodo.8247754; https://doi.org/10.5281/zenodo.8247755; oai:zenodo.org:8247755

الاتاحة: https://doi.org/10.5281/zenodo.8247755

المؤلفون: Anthony J. Davolio, Wojciech J. Jankowski, Csilla Várnai, Benedict W. J. Irwin, Michael C. Payne, Pak-Lee Chau

مصطلحات موضوعية: Biophysics, Biochemistry, Pharmacology, Biotechnology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, serotonin type 3a, receptor active site, linear response theory, binding site ’, allosteric binding sites, predict conformational changes, efficiently differentiating agonists, 3a , conformational sampling, weak perturbations, study demonstrates, per protein, multiple ligands, induced forces, effectively discerning, displacement vector, covariance tensor, competitive antagonists, competitive antagonist, apo state

Relation: https://figshare.com/articles/journal_contribution/Efficiently_Differentiating_Agonists_and_Competitive_Antagonists_for_Weak_Allosteric_Protein_Ligand_Interactions_with_Linear_Response_Theory/24568841

الاتاحة: https://doi.org/10.1021/acsomega.3c03503.s001
https://figshare.com/articles/journal_contribution/Efficiently_Differentiating_Agonists_and_Competitive_Antagonists_for_Weak_Allosteric_Protein_Ligand_Interactions_with_Linear_Response_Theory/24568841

المؤلفون: Lizet Casillas, Vahe M. Grigorian, Tyler Luchko

المصدر: Molecules; Volume 28; Issue 3; Pages: 925

مصطلحات موضوعية: solvation, hydration free energy, 3D-RISM, force field, volume correction, conformational sampling, generalized Born, Lennard–Jones, implicit solvent, partial molar volume

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Computational and Theoretical Chemistry; https://dx.doi.org/10.3390/molecules28030925

الاتاحة: https://doi.org/10.3390/molecules28030925

المؤلفون: Hu, Shenshen, Soudackov, Alexander V, Hammes-Schiffer, Sharon, Klinman, Judith P

المصدر: ACS Catalysis. 7(5)

مصطلحات موضوعية: Genetics, soybean lipoxygenase, hydrogen tunneling, proton-coupled electron transfer, kinetic isotope effects, nonadiabatic, conformational sampling, protein motions, biocatalysis, Inorganic Chemistry, Organic Chemistry, Chemical Engineering

URL الوصول: https://escholarship.org/uc/item/7tv6c6jd

المؤلفون: Ilinka Clerc, Amin Sagar, Alessandro Barducci, Nathalie Sibille, Pau Bernadó, Juan Cortés

المصدر: Computational and Structural Biotechnology Journal, Vol 19, Iss , Pp 3817-3828 (2021)

مصطلحات موضوعية: Intrinsically disordered proteins, Molecular interactions, Molecular dynamics simulations, Conformational sampling, Molecular recognition elements, Liquid-liquid phase separation, Biotechnology, TP248.13-248.65

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2001037021002695; https://doaj.org/toc/2001-0370

URL الوصول: https://doaj.org/article/30613164330e491497aac99f6eade2d8

المؤلفون: Amélie Barozet, Pablo Chacón, Juan Cortés

المصدر: Current Research in Structural Biology, Vol 3, Iss , Pp 187-191 (2021)

مصطلحات موضوعية: Loop modeling, Protein flexibility, Conformational sampling, Structure prediction, Energy landscapes, Biology (General), QH301-705.5

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2665928X21000143; https://doaj.org/toc/2665-928X

URL الوصول: https://doaj.org/article/932f1a15db924ff5848967f4c4cd9785

المؤلفون: Tanzina Azad (9178786), Maria L. Auad (2261680), Thomas Elder (1298955), Andrew J. Adamczyk (2175912)

مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Biotechnology, Plant Biology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, standard thermodynamic quantities, e ., guaiacyl, density functional theory, active research area, >- hydroxy coumaryl, gibbs free energy, type poplar lignin, despite lignin ’, β, bond dissociation enthalpy, realistic molecular model, established molecular structure, realistic lignin structure, model lignin compounds, β – β, three structural components, g ), syringyl, based conformational sampling

Relation: https://figshare.com/articles/journal_contribution/Toward_Native_Hardwood_Lignin_Pyrolysis_Insights_into_Reaction_Energetics_from_Density_Functional_Theory/21743430

الاتاحة: https://doi.org/10.1021/acs.energyfuels.2c03025.s001

المؤلفون: Chris Avery, John Patterson, Tyler Grear, Theodore Frater, Donald J. Jacobs

المصدر: Biomolecules; Volume 12; Issue 9; Pages: 1246

مصطلحات موضوعية: machine learning, protein structure prediction, protein–protein interactions, protein dynamics, protein function, allostery, conformational sampling, force fields, molecular docking

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Molecular Structure and Dynamics; https://dx.doi.org/10.3390/biom12091246

الاتاحة: https://doi.org/10.3390/biom12091246

المؤلفون: A Kwok, IS Camacho, S Winter, M Knight, RM Meade, MW Van der Kamp, A Turner, J O’Hara, JM Mason, AR Jones, VL Arcus, CR Pudney

المصدر: Frontiers in Molecular Biosciences, Vol 8 (2021)

مصطلحات موضوعية: protein stability, red edge excitation shift, fluorescence, tryptophan, conformational sampling, Biology (General), QH301-705.5

وصف الملف: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fmolb.2021.778244/full; https://doaj.org/toc/2296-889X

URL الوصول: https://doaj.org/article/1439860014ea47359cd6861b3f8b4edf

المؤلفون: Olanders, Gustav, 1991

المساهمون: Karlén, Anders, Brandt, Peter, Sköld, Christian, Sindhikara, Dan

المصدر: Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Pharmacy.

مصطلحات موضوعية: macrocycles, docking, conformational sampling, conformational prefer-ences, antibiotics

وصف الملف: electronic

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-445956
https://uu.diva-portal.org/smash/get/diva2:1567346/FULLTEXT02.pdf
https://uu.diva-portal.org/smash/get/diva2:1567346/PREVIEW01.jpg

المؤلفون: Didier Devaurs, Dinler A Antunes, Sarah Hall-Swan, Nicole Mitchell, Mark Moll, Gregory Lizée, Lydia E Kavraki

المصدر: BMC Molecular and Cell Biology, Vol 20, Iss 1, Pp 1-15 (2019)

مصطلحات موضوعية: Molecular docking, Protein-ligand docking, Protein-peptide docking, Conformational sampling, Scoring, Parallelism, Cytology, QH573-671

وصف الملف: electronic resource

Relation: http://link.springer.com/article/10.1186/s12860-019-0218-z; https://doaj.org/toc/2661-8850

URL الوصول: https://doaj.org/article/31d75520ccd24ca6b48f5ab28ef494ca