المؤلفون: Rekha Joshi, Harsh Gaikwad, Bhavana Soge, Abdulrahman Alshammari, Norah A. Albekairi, Atul Kabra, Usha Yashwante, Baban Kolte, Pradip Lokhande, Rohan J Meshram

المصدر: Scientific Reports, Vol 15, Iss 1, Pp 1-31 (2025)

مصطلحات موضوعية: Regioselective synthesis, NSP3-macrodomain, COVID-omicron XBB variant, Docking, MMPBSA, Linear interaction energy, Medicine, Science

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2045-2322

URL الوصول: https://doaj.org/article/09819de710cb4b5297944c09f831a0ec

المؤلفون: Katarina Kores, Samo Lešnik, Urban Bren

المصدر: Pharmaceutics, Vol 16, Iss 11, p 1413 (2024)

مصطلحات موضوعية: molecular dynamics simulations, personalized therapy, single nucleotide polymorphisms, SNPs, linear interaction energy, LIE, Pharmacy and materia medica, RS1-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1999-4923/16/11/1413; https://doaj.org/toc/1999-4923

URL الوصول: https://doaj.org/article/dd1f5f7f4e7640b98a7778a433a0ad4e

المؤلفون: Samo Lešnik, Marko Jukič, Urban Bren

المصدر: Foods; Volume 12; Issue 2; Pages: 408

مصطلحات موضوعية: rosemary, carnosic acid, carnosol, rosmanol, rosmarinic acid, polyphenols, molecular docking, molecular dynamics simulations, linear interaction energy calculations, water-mediated hydrogen-bonds, HIV-1 protease, K-RAS protein, factor X

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Plant Foods; https://dx.doi.org/10.3390/foods12020408

الاتاحة: https://doi.org/10.3390/foods12020408

المؤلفون: Prah, Alja, Gavranić, Tanja, Perdih, Andrej, Sollner Dolenc, Marija, Mavri, Janez

المصدر: Molecules, vol. 27, no. 19, 6711, 2022. ; ISSN: 1420-3049

مصطلحات موضوعية: monoamine oxidase, β-carbolines, depression, linear interaction energy, monoaminooksidaza, β-karbolini, energija linearne interakcije, depresija (medicina), info:eu-repo/classification/udc/616.895.4:616-085

وصف الملف: application/pdf; text/url

Relation: info:eu-repo/grantAgreement/ARRS/Javna agencija Republike Slovenije za raziskovalno dejavnost/P1-0012-2019; https://repozitorij.uni-lj.si/IzpisGradiva.php?id=141864; https://repozitorij.uni-lj.si/Dokument.php?id=162999&dn=; https://repozitorij.uni-lj.si/Dokument.php?id=162998&dn=; https://plus.cobiss.net/cobiss/si/sl/bib/124842499; http://hdl.handle.net/20.500.12556/RUL-141864

الاتاحة: https://repozitorij.uni-lj.si/IzpisGradiva.php?id=141864
https://repozitorij.uni-lj.si/Dokument.php?id=162999&dn=
https://repozitorij.uni-lj.si/Dokument.php?id=162998&dn=
https://plus.cobiss.net/cobiss/si/sl/bib/124842499
https://hdl.handle.net/20.500.12556/RUL-141864

المؤلفون: Alja Prah, Tanja Gavranić, Andrej Perdih, Marija Sollner Dolenc, Janez Mavri

المصدر: Molecules; Volume 27; Issue 19; Pages: 6711

مصطلحات موضوعية: monoamine oxidase, β-carbolines, depression, linear interaction energy

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Medicinal Chemistry; https://dx.doi.org/10.3390/molecules27196711

الاتاحة: https://doi.org/10.3390/molecules27196711

المؤلفون: Suparna Ghosh, Seung Joo Cho

المصدر: International Journal of Molecular Sciences; Volume 23; Issue 14; Pages: 7696

مصطلحات موضوعية: FMS-like tyrosine kinase-3, MM-PB/GBSA, structure–activity relationship, linear interaction energy, umbrella sampling, free energy perturbation, 3D-QSAR

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Molecular Informatics; https://dx.doi.org/10.3390/ijms23147696

الاتاحة: https://doi.org/10.3390/ijms23147696

المؤلفون: Sudarsana Reddy Vanga, Johan Åqvist, Anders Hallberg, Hugo Gutiérrez-de-Terán

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

مصطلحات موضوعية: free energy perturbation (FEP), linear interaction energy (LIE), molecular dynamics (MD), Insulin regulated aminopeptidase (IRAP), benzopyran, Biology (General), QH301-705.5

وصف الملف: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fmolb.2021.625274/full; https://doaj.org/toc/2296-889X

URL الوصول: https://doaj.org/article/6982a429a01f4ea1ac17c4c894c3ae7a

المؤلفون: Eko Aditya Rifai, Marc van Dijk, Daan P. Geerke

المصدر: Frontiers in Molecular Biosciences, Vol 7 (2020)

مصطلحات موضوعية: binding affinity computation, free energy calculation, molecular simulation, linear interaction energy, protein flexibility, binding promiscuity, Biology (General), QH301-705.5

وصف الملف: electronic resource

Relation: https://www.frontiersin.org/article/10.3389/fmolb.2020.00114/full; https://doaj.org/toc/2296-889X

URL الوصول: https://doaj.org/article/64b02770dffb46aa92727a2d3e6f1518

المؤلفون: Wall, Ian

مصطلحات موضوعية: 541, Molecular modelling, Linear interaction energy

URL الوصول: https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.313217

المؤلفون: Rifai, E.A.

المصدر: Rifai , E A 2019 , ' Applicability and performance of linear interaction energy based binding affinity calculation ' , PhD , Vrije Universiteit Amsterdam .

مصطلحات موضوعية: binding affinity calculation, molecular dynamics simulation, linear interaction energy, applicability domain, reliability estimation

وصف الملف: application/pdf

الاتاحة: https://research.vu.nl/en/publications/a841545d-5a2a-406a-861c-96ca08bc1acf
https://hdl.handle.net/1871.1/a841545d-5a2a-406a-861c-96ca08bc1acf
https://research.vu.nl/ws/files/90036319/cover.pdf
https://research.vu.nl/ws/files/90036321/title%20page.pdf
https://research.vu.nl/ws/files/90036323/abstract%20dutch.pdf
https://research.vu.nl/ws/files/90036325/abstract%20english.pdf
https://research.vu.nl/ws/files/90036327/table%20of%20contents.pdf
https://research.vu.nl/ws/files/90036329/preliminary%20matter.pdf
https://research.vu.nl/ws/files/90036331/chapter%201.pdf
https://research.vu.nl/ws/files/90036333/chapter%202.pdf

المؤلفون: Luigi Capoferri, Marc van Dijk, Ariën S. Rustenburg, Tsjerk A. Wassenaar, Derk P. Kooi, Eko A. Rifai, Nico P. E. Vermeulen, Daan P. Geerke

المصدر: Journal of Cheminformatics, Vol 9, Iss 1, Pp 1-13 (2017)

مصطلحات موضوعية: Binding affinity prediction, Free energy calculation, Linear interaction energy, Drug design, Computational toxicology, Information technology, T58.5-58.64, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://link.springer.com/article/10.1186/s13321-017-0243-x; https://doaj.org/toc/1758-2946

URL الوصول: https://doaj.org/article/f324e6f6ad6243c5bcd1e352d07334c6

المؤلفون: Vanga, Sudarsana Reddy

المساهمون: Gutiérrez-de-Terán, Hugo, Associate Professor, Åqvist, Johan, Professor, Stratikos, Efstratios, Research Director

المصدر: Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology.

مصطلحات موضوعية: Docking, Molecular Dynamics, Binding free energy, Linear Interaction Energy, Free Energy Perturbation, Insulin-Regulated Aminopeptidase, Angiotensin IV, Oxytocin, Vasopressin, HA08, Aryl sulfonamides, HFI compounds.

وصف الملف: electronic

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-395295
https://uu.diva-portal.org/smash/get/diva2:1361742/FULLTEXT01.pdf
https://uu.diva-portal.org/smash/get/diva2:1361742/PREVIEW01.jpg

المؤلفون: Martin Klvana, Urban Bren

المصدر: Molecules; Volume 24; Issue 1; Pages: 150

مصطلحات موضوعية: adduct, aflatoxin B 1, DNA, formamidopyrimidine, linear interaction energy, linear response approximation, free energy, molecular dynamics simulation, molecular structure, thermal stability

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Medicinal Chemistry; https://dx.doi.org/10.3390/molecules24010150

الاتاحة: https://doi.org/10.3390/molecules24010150

المؤلفون: Ghadamgahi, Maryam, Ajloo, Davood

المصدر: Journal of the Brazilian Chemical Society. January 2015 26(1)

مصطلحات موضوعية: carbon nanotube, molecular dynamics simulation, Tretinoin, linear interaction energy

وصف الملف: text/html

URL الوصول: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532015000100185

المؤلفون: Mohammed K. Abdel-Hamid, Adam McCluskey

المصدر: Molecules, Vol 19, Iss 5, Pp 6609-6622 (2014)

مصطلحات موضوعية: bolinaquinone, clathrin terminal domain, flexible docking, linear interaction energy, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: http://www.mdpi.com/1420-3049/19/5/6609; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/565245f4e07045e2883374bb5c1c92d7

المؤلفون: Alexander D.H. Kingdon, Luke J. Alderwick

المصدر: Computational and Structural Biotechnology Journal, Vol 19, Iss, Pp 3708-3719 (2021)
Computational and Structural Biotechnology Journal

مصطلحات موضوعية: MD, Molecular Dynamic, Tuberculosis, MDR, multi-drug resistant, Computer science, medicine.drug_class, In silico, Biophysics, Review, Computational biology, Drug resistance, CV, collective variable, ns, nanosecond, Antimycobacterial, PTC, peptidyl transferase centre, Biochemistry, Docking, Mycobacterium tuberculosis, Tuberculosis, TB, 03 medical and health sciences, 0302 clinical medicine, Structural Biology, Machine learning, Genetics, medicine, Mt, Mycobacterium tuberculosis, ComputingMethodologies_COMPUTERGRAPHICS, cryo-EM, cryogenic electron microscopy, 030304 developmental biology, 0303 health sciences, biology, Drug discovery, MMPB(GB)SA, Molecular Mechanics with Poisson Boltzmann (or generalised Born) and Surface Area solvation, biology.organism_classification, medicine.disease, Computer Science Applications, RMSD, root-mean square-deviation, Docking (molecular), LIE, Linear Interaction Energy, 030220 oncology & carcinogenesis, cMD, Classical Molecular Dynamic, Structure based, TP248.13-248.65, Biotechnology

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ed0720f11685fc30f1feb60ea50745fc
http://www.sciencedirect.com/science/article/pii/S2001037021002725

المؤلفون: Liljeholm, Linda

مصطلحات موضوعية: OXA-48, β-lactamase, DBO inhibitors, diazabicyclooctane, avibactam, relebactam, β-lactamase inhibitor, BLI, molecular dynamics, LIE, Linear Interaction Energy, antibiotic resistance, drug design, Analytical Chemistry, Analytisk kemi, Physical Chemistry, Fysikalisk kemi

وصف الملف: application/pdf

Relation: UPTEC K, 1650-8297 ; 22010

الاتاحة: http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-477841

المؤلفون: Lindahl, Isabell

مصطلحات موضوعية: antibiotic resistance, IMI-1, betalactamase, Carbapenemase, free energy, LIE, linear interaction energy, β-lactamase, meropenem, biapenem, imipenem, active site, Other Chemical Engineering, Annan kemiteknik, Physical Chemistry, Fysikalisk kemi, Computational Mathematics, Beräkningsmatematik, Bioinformatics (Computational Biology), Bioinformatik (beräkningsbiologi)

وصف الملف: application/pdf

Relation: UPTEC K, 1650-8297 ; 22031

الاتاحة: http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-481458

المؤلفون: Wan, Shunzhou, Coveney, Peter V., Flower, Darren R.

المصدر: Philosophical Transactions: Mathematical, Physical and Engineering Sciences, 2005 Aug . 363(1833), 2037-2053.

URL الوصول: https://www.jstor.org/stable/30039707

المؤلفون: MARTINS, Lucas de Sousa

المساهمون: SILVA, José Rogério de Araújo, http://lattes.cnpq.br/0925631339396542, orcid:0000-0003-2310-5107

المصدر: Disponível na internet via correio eletrônico: bibsaude@ufpa.br

مصطلحات موضوعية: Tirosinase, Modelagem molecular, Interação linear energia, Tyrosinase, Molecular modeling, Linear interaction energy, CNPQ::CIENCIAS DA SAUDE::FARMACIA::QUIMICA MODULAR, MODELAGEM MOLECULAR E SIMULAÇÃO COMPUTACIONAL DE SISTEMAS BIOMOLECULARES

وصف الملف: application/pdf

Relation: MARTINS, Lucas Sousa. Modelagem molecular de inibidores da enzima tirosinase. Orientador: José Rogério de Araújo Silva. 2018. 75 f. Dissertação (Mestrado em Química Medicinal e Modelagem Molecular) - Instituto de Ciências da Saúde, Universidade Federal do Pará, Belém, 2018. Disponível em: http://repositorio.ufpa.br:8080/jspui/handle/2011/14495. Acesso em:.; http://repositorio.ufpa.br:8080/jspui/handle/2011/14495

الاتاحة: http://repositorio.ufpa.br:8080/jspui/handle/2011/14495