المؤلفون: Rubina, Syed Tarique Moin

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Cell Biology, Molecular Biology, Pharmacology, Biotechnology, Immunology, Cancer, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, two different classes, enhanced sampling methods, enhanced sampling method, egressing route revealed, current study could, complexes often serves, 22 ± 5, 05 ± 3, single effective drug, experimental data related, dissociation mechanism involving, based restraint well, two ligands bound, tempered metadynamics simulations, ii inhibitors understanding, higher residence time, 2

Relation: https://figshare.com/articles/journal_contribution/Attempting_Well-Tempered_Funnel_Metadynamics_Simulations_for_the_Evaluation_of_the_Binding_Kinetics_of_Methionine_Aminopeptidase-II_Inhibitors/24764606

الاتاحة: https://doi.org/10.1021/acs.jcim.3c01130.s001
https://figshare.com/articles/journal_contribution/Attempting_Well-Tempered_Funnel_Metadynamics_Simulations_for_the_Evaluation_of_the_Binding_Kinetics_of_Methionine_Aminopeptidase-II_Inhibitors/24764606

المؤلفون: Daiki Matsubara, Kento Kasahara, Hisham M. Dokainish, Hiraku Oshima, Yuji Sugita

المصدر: Molecules; Volume 27; Issue 17; Pages: 5726

مصطلحات موضوعية: molecular dynamics simulation, enhanced sampling method, molecular force fields, van der Waals interaction, CHARMM36m, NBFIX, intrinsically disordered proteins, crowding simulations

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Bioorganic Chemistry; https://dx.doi.org/10.3390/molecules27175726

الاتاحة: https://doi.org/10.3390/molecules27175726

المؤلفون: Hiroaki Hata, Duy Phuoc Tran, Mohamed Marzouk Sobeh, Akio Kitao

المصدر: Biophysics and Physicobiology, Vol 18 (2021)

مصطلحات موضوعية: pacs-md, binding free energy calculation, enhanced sampling method, markov state model, molecular dynamics simulation, Biology (General), QH301-705.5, Physiology, QP1-981, Physics, QC1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2189-4779

URL الوصول: https://doaj.org/article/10fae90562e84803ba51ed0d4da61619

المؤلفون: Hongrui Wang, Hongwei Liu, Leixin Cai, Caixia Wang, Qiang Lv

المصدر: BMC Bioinformatics, Vol 18, Iss 1, Pp 1-21 (2017)

مصطلحات موضوعية: Monte Carlo, Enhanced sampling method, Multi-objective optimization, Protein–small molecule docking, Complex structure prediction, Computer applications to medicine. Medical informatics, R858-859.7, Biology (General), QH301-705.5

وصف الملف: electronic resource

Relation: http://link.springer.com/article/10.1186/s12859-017-1733-6; https://doaj.org/toc/1471-2105

URL الوصول: https://doaj.org/article/6bbfdaee5a2a4183b5e3049a930d1a09

المؤلفون: Mouhib, Halima, Higuchi, Akiko, Abeln, Sanne, Yura, Kei, Feenstra, K. Anton

المصدر: Mouhib , H , Higuchi , A , Abeln , S , Yura , K & Feenstra , K A 2019 , ' Impact of pathogenic mutations of the GLUT1 glucose transporter on channel dynamics using consdyn enhanced sampling [version 1; peer review: 1 approved with reservations, 1 not approved] ' , F1000Research , vol. 8 , 322 , pp. 1-14 . https://doi.org/10.12688/f1000research.18553.1

مصطلحات موضوعية: Coarse-grained simulations, Enhanced sampling method, GLUT1 glucose transporter deficiency syndrome, Human glucose transporters, Martini force field, Molecular dynamics simulation, SLC transporter family, Transport mechanism

الاتاحة: https://research.vu.nl/en/publications/1e7fad5a-af5c-40ca-bad4-ef64817adb6a
https://doi.org/10.12688/f1000research.18553.1
https://hdl.handle.net/1871.1/1e7fad5a-af5c-40ca-bad4-ef64817adb6a
http://www.scopus.com/inward/record.url?scp=85076426076&partnerID=8YFLogxK
http://www.scopus.com/inward/citedby.url?scp=85076426076&partnerID=8YFLogxK
http://www.mendeley.com/research/impact-pathogenic-mutations-glut1-glucose-transporter-channel-dynamics-using-consdyn-enhanced-sampli

المؤلفون: Feenstra, Anton

مصطلحات موضوعية: SLC transporter family, Coarse-grained simulations, Molecular dynamics simulation, GLUT1 Glucose transporter deficiency syndrome, Enhanced sampling method, Transport mechanism, Human glucose transporters, Martini force field

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::50ad7b9079c7fa9511852666ab84f5f0

المؤلفون: Mouhib, H. (Halima), Higuchi, A. (Akiko), Abeln, S. (Sanne), Yura, K. (Kei), Feenstra, K.A. (Anton)

المصدر: F1000 Research

مصطلحات موضوعية: GLUT1 glucose transporter deficiency syndrome, Human glucose transporters, SLC transporter family, Transport mechanism, Molecular dynamics simulation, Martini force field, Coarse-grained simulations, Enhanced sampling method

وصف الملف: application/pdf

Relation: https://ir.cwi.nl/pub/33644

الاتاحة: https://ir.cwi.nl/pub/33644
https://doi.org/10.12688/f1000research.18553.2

المؤلفون: Shao, Qiang

Thesis Advisors: Gao, Yi Qin

مصطلحات موضوعية: B-hairpin folding, implicit solvent models, enhanced sampling method, sequence influence, kinesin, hand-over-hand mechanism, anisotropic network model, Langevin mode analysis

وصف الملف: application/pdf

الاتاحة: http://hdl.handle.net/1969.1/ETD-TAMU-2009-12-7395

المصدر: F1000Research. 8:1-14

مصطلحات موضوعية: SLC transporter family, Coarse-grained simulations, Molecular dynamics simulation, GLUT1 glucose transporter deficiency syndrome, Enhanced sampling method, Transport mechanism, Human glucose transporters, Martini force field

URL الوصول: https://explore.openaire.eu/search/publication?articleId=od______4612::91e281126d9a3d37b965d805839a9926
https://research.vu.nl/en/publications/1e7fad5a-af5c-40ca-bad4-ef64817adb6a

المؤلفون: Hata, Hiroaki, Tran, Phuoc Duy, Tran, Duy Phuoc, SOBEH, Mohamed Marzouk, Kitao, Akio

المصدر: Biophysics and Physicobiology, Vol 18 (2021)

مصطلحات موضوعية: pacs-md, binding free energy calculation, Markov chain, QH301-705.5, Physiology, Chemistry, Physics, QC1-999, Intermolecular force, enhanced sampling method, General Medicine, Ligand (biochemistry), Molecular dynamics, molecular dynamics simulation, FKBP, Computational chemistry, Cascade, markov state model, QP1-981, Molecule, Biology (General), Protein ligand

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e36696d239e1b0c5dab7fadf7d9fefcd
https://pubmed.ncbi.nlm.nih.gov/35178333

المؤلفون: Ryuhei HARADA, Yasuteru SHIGETA, 原田 隆平, 重田 育照

المصدر: Journal of Computer Chemistry, Japan. 2018, 17(1):46

المؤلفون: Alessandro Crnjar, Federico Comitani, Claudio Melis, Carla Molteni

المساهمون: Crnjar, Alessandro, Comitani, Federico, Melis, Claudio, Molteni, Carla

مصطلحات موضوعية: pentameric ligand-gated ion channel, mutagenesis electrophysiology experiment, first principles method, molecular dynamic, enhanced sampling method, metadynamics

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000465407700005; volume:9; issue:3; firstpage:20180067; numberofpages:13; journal:INTERFACE FOCUS; http://hdl.handle.net/11584/270584; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85065341736

الاتاحة: http://hdl.handle.net/11584/270584
https://doi.org/10.1098/rsfs.2018.0067

المؤلفون: CAVALLI, ANDREA, Spitaleri A, Saladino G, Gervasio FL

المساهمون: Cavalli A, Spitaleri A, Saladino G, Gervasio FL

مصطلحات موضوعية: Enhanced sampling method, FREE ENERGY, DRUG DISCOVERY

وصف الملف: STAMPA

Relation: info:eu-repo/semantics/altIdentifier/pmid/25496113; info:eu-repo/semantics/altIdentifier/wos/WOS:000349806300015; volume:48; firstpage:277; lastpage:285; numberofpages:9; journal:ACCOUNTS OF CHEMICAL RESEARCH; http://hdl.handle.net/11585/464421; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84923072401

الاتاحة: http://hdl.handle.net/11585/464421
https://doi.org/10.1021/ar500356n

المؤلفون: Andrea Spitaleri, Giorgio Saladino, Francesco Luigi Gervasio, Andrea Cavalli

المساهمون: Cavalli A, Spitaleri A, Saladino G, Gervasio FL

المصدر: Accounts of chemical research. 48(2)

مصطلحات موضوعية: Drug, Drug discovery, Chemistry, media_common.quotation_subject, Drug target, Metadynamics, Druggability, Computational Biology, Proteins, Nanotechnology, General Medicine, General Chemistry, Computational biology, FREE ENERGY, Ligand (biochemistry), Pharmacological action, Pharmaceutical Preparations, Docking (molecular), Drug Discovery, Humans, Enhanced sampling method, Algorithms, media_common

وصف الملف: STAMPA

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d5a855e31472099c7a284d4977e35071
https://pubmed.ncbi.nlm.nih.gov/25496113

المؤلفون: Di Leva FS, Novellino E, Parrinello M, Limongelli V., CAVALLI, ANDREA

المساهمون: Di Leva FS, Novellino E, Cavalli A, Parrinello M, Limongelli V

مصطلحات موضوعية: METADYNAMICS, Enhanced sampling method, dynamic, MOLECULAR DYNAMICS

وصف الملف: STAMPA

Relation: info:eu-repo/semantics/altIdentifier/pmid/24753420; info:eu-repo/semantics/altIdentifier/wos/WOS:000336495400013; volume:42; firstpage:5447; lastpage:5455; numberofpages:9; journal:NUCLEIC ACIDS RESEARCH; http://hdl.handle.net/11585/464429; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84901349262

الاتاحة: http://hdl.handle.net/11585/464429
https://doi.org/10.1093/nar/gku247

المؤلفون: Giovanni Paolo Di Martino, MASETTI, MATTEO, CAVALLI, ANDREA, RECANATINI, MAURIZIO

المساهمون: Giovanni Paolo Di Martino, Matteo Masetti, Andrea Cavalli, Maurizio Recanatini

مصطلحات موضوعية: Enhanced sampling method, MOLECULAR DYNAMICS

وصف الملف: STAMPA

Relation: info:eu-repo/semantics/altIdentifier/pmid/25066180; info:eu-repo/semantics/altIdentifier/wos/WOS:000344378300008; ispartofbook:Proteins: Structure, Function, and Bioinformatics; volume:82; firstpage:2943; lastpage:2956; numberofpages:14; journal:PROTEINS; http://hdl.handle.net/11585/464426; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84937569226

الاتاحة: http://hdl.handle.net/11585/464426
https://doi.org/10.1002/prot.24650

المؤلفون: Favia, Angelo Danilo, NICOLOTTI, ORAZIO, STEFANACHI, ANGELA, LEONETTI, Francesco, CAROTTI, Angelo

المساهمون: Favia, Angelo Danilo, Nicolotti, Orazio, Stefanachi, Angela, Leonetti, Francesco, Carotti, Angelo

مصطلحات موضوعية: Aromatase inhibitor, Breast cancer, Endocrine therapy, Enhanced sampling method, Flexible docking, GPU, Homology modeling, Ligand-based and structure-based design, Molecular dynamic, Pharmacophore mapping, Virtual screening, Antineoplastic Agents, Hormonal, Breast Neoplasm, Drug Screening Assays, Antitumor, Estrogen, Female, Human, Structure-Activity Relationship, Computer Simulation, Drug Design, Drug Discovery3003 Pharmaceutical Science

Relation: volume:8; issue:4; firstpage:395; lastpage:409; numberofpages:15; journal:EXPERT OPINION ON DRUG DISCOVERY; http://hdl.handle.net/11586/191787; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84875395784

الاتاحة: http://hdl.handle.net/11586/191787
https://doi.org/10.1517/17460441.2013.768983

المؤلفون: Giovanni Paolo, Di Martino, Matteo, Masetti, Andrea, Cavalli, Maurizio, Recanatini

المساهمون: Giovanni Paolo Di Martino, Matteo Masetti, Andrea Cavalli, Maurizio Recanatini

مصطلحات موضوعية: Models, Molecular, NIMA-Interacting Peptidylprolyl Isomerase, Isomerism, Protein Conformation, Cluster Analysis, Water, Enhanced sampling method, MOLECULAR DYNAMICS, Molecular Dynamics Simulation, Peptidylprolyl Isomerase, Catalysis

وصف الملف: STAMPA

URL الوصول: https://explore.openaire.eu/search/publication?articleId=pmid_dedup__::2c65bf505eb180515b002ded18e6b393
http://hdl.handle.net/11585/464426

المؤلفون: Francesco Saverio Di Leva, Michele Parrinello, Vittorio Limongelli, Andrea Cavalli, Ettore Novellino

المساهمون: Di Leva FS, Novellino E, Cavalli A, Parrinello M, Limongelli V, Di Leva, Francesco Saverio, Novellino, Ettore, Andrea, Cavalli, Michele, Parrinello, Limongelli, Vittorio

المصدر: Nucleic Acids Research

مصطلحات موضوعية: Molecular Dynamics Simulation, Biology, Ligands, G-quadruplex, Computational biology, chemistry.chemical_compound, Genetics, Humans, Benzopyrans, heterocyclic compounds, Enhanced sampling method, Benzothiazoles, Binding site, dynamic, Binding Sites, Metadynamics, Cooperative binding, METADYNAMICS, DNA, Ligand (biochemistry), Small molecule, G-Quadruplexes, Molecular Docking Simulation, chemistry, Biochemistry, Biophysics, Thermodynamics, Human genome, MOLECULAR DYNAMICS

وصف الملف: STAMPA

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b43035554f3f1c118c7dc89e722d018f
http://hdl.handle.net/11585/464429

المؤلفون: Branduardi D., De Vivo M., Rega N., Barone V., CAVALLI, ANDREA

المساهمون: Branduardi D., De Vivo M., Rega N., Barone V., Cavalli A.

مصطلحات موضوعية: COMPUTATIONAL CHEMISTRY, QUANTUM-CHEMICAL CALCULATIONS, Enhanced sampling method, METADYNAMICS

وصف الملف: STAMPA

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000287991300001; volume:7; firstpage:539; lastpage:543; numberofpages:5; journal:JOURNAL OF CHEMICAL THEORY AND COMPUTATION; http://hdl.handle.net/11585/106966; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-79952610585

الاتاحة: http://hdl.handle.net/11585/106966
https://doi.org/10.1021/ct100547a