المؤلفون: Sana Begum, Vishal K. Singh, Priyanka Kumari, et al.

المصدر: Network Biology, Vol 14, Iss 4, Pp 266-292 (2024)

مصطلحات موضوعية: covid-19, sars-cov-2, main protease, phytochemicals, mycochemicals, molecular docking, drug-likeness, toxicity, md simulations, mm-pbsa analyses, Biology (General), QH301-705.5

وصف الملف: electronic resource

Relation: http://www.iaees.org/publications/journals/nb/articles/2024-14(4)/most-potent-bioactive-natural-compound.pdf; https://doaj.org/toc/2220-8879

URL الوصول: https://doaj.org/article/afbff53b1ec744e6a59233393af62be9

المؤلفون: Feltrin, Ana Carolina, Hedman, Daniel, 1989, Akhtar, Farid

المصدر: Journal of Advanced Ceramics. 13(8):1268-1281

مصطلحات موضوعية: entropy-stabilized diborides, ultrahigh temperature ceramics, molecular dynamics (MD) simulations, density functional theory (DFT), ablation properties, Engineering Materials, Materialteknik

وصف الملف: electronic

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:ltu:diva-104545
https://doi.org/10.26599/JAC.2024.9220935
https://ltu.diva-portal.org/smash/get/diva2:1844076/FULLTEXT01.pdf

المؤلفون: Ayushi Prajapat, Mohd. Aslam, Ishika Rana, Kumar Rakesh Ranjan, Prashant Singh, Chandrabhan Verma, Akram AlFantazi, Kamlesh Kumari

المصدر: Scientific Reports, Vol 14, Iss 1, Pp 1-25 (2024)

مصطلحات موضوعية: ZnO & doped ZnO, MD simulations, Cyclic voltammetry, Adsorption studies, Medicine, Science

وصف الملف: electronic resource

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

URL الوصول: https://doaj.org/article/5806636e71904c47a24d384318e3c4dc

المؤلفون: Jiri Käser, Kai Töpfer, Markus Meuwly

المصدر: Oxygen, Vol 4, Iss 4, Pp 389-401 (2024)

مصطلحات موضوعية: myoglobin, vibrational spectroscopy, MD simulations, H2 ligand, QM/MM, advanced electrostatics, Analytical chemistry, QD71-142, Inorganic chemistry, QD146-197

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2673-9801/4/4/24; https://doaj.org/toc/2673-9801

URL الوصول: https://doaj.org/article/1dce375ad9de4a53893761c2e1111e9b

المؤلفون: Merusomayajula V. Kishore, T. Siva Rao, G. N. D. Kumari

المصدر: Future Journal of Pharmaceutical Sciences, Vol 10, Iss 1, Pp 1-22 (2024)

مصطلحات موضوعية: SARS-CoV-2 (Mpro), COVID-19, HCV drugs, Docking study, MD simulations, Therapeutics. Pharmacology, RM1-950, Pharmacy and materia medica, RS1-441

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2314-7253

URL الوصول: https://doaj.org/article/0563b32714fc4b95a7e963761ff1b29f

المؤلفون: Bin Zheng, Meimei Duan, Yifen Huang, Shangchen Wang, Jun Qiu, Zhuojian Lu, Lichao Liu, Guojin Tang, Lin Cheng, Peng Zheng

المصدر: eLife, Vol 13 (2025)

مصطلحات موضوعية: monkeypox virus, MD simulations, viral adhesion, Vero E6 cell, CHO-K1 cell, Medicine, Science, Biology (General), QH301-705.5

وصف الملف: electronic resource

Relation: https://elifesciences.org/articles/100545; https://doaj.org/toc/2050-084X

URL الوصول: https://doaj.org/article/eac0b73f1f2d448983990ff266f14622

المؤلفون: Muhammad Tahir ul Qamar, Pablo Sanz-Jimenez, Shaima Rabeea Banoon, Xi-Tong Zhu, Fahad M. Aldakheel, Nahlah Makki Almansour, Leen A. Aldaiji, Wafa Abdullah I. Al-Megrin, Faisal Ahmad

المصدر: Results in Chemistry, Vol 13, Iss , Pp 102004- (2025)

مصطلحات موضوعية: Glioma, HBFOX1 gene, Molecular modeling, MD simulations, Waterswap calculations, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2211715624007008; https://doaj.org/toc/2211-7156

URL الوصول: https://doaj.org/article/b348a8d4acd94058adfaaefbe845f1bd

المؤلفون: Fawaz Alheibshy, Abdulwahab Alamri, Saad Saeed Saad Alshahrani, Ahmed Awadh Saleh Alamri, Nasser A.Awadh Ali, Abdulwali Al-Khulaidi, Arshad Hussain, Sirajudheen Anwar

المصدر: Current Plant Biology, Vol 40, Iss , Pp 100414- (2024)

مصطلحات موضوعية: Ceropegia foetida, Antioxidant, Enzyme inhibition, Secondary metabolites, Docking, MD simulations, Botany, QK1-989

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2214662824000963; https://doaj.org/toc/2214-6628

URL الوصول: https://doaj.org/article/416419d5bc3f41bc92a2f674aa2e318a

المؤلفون: Neha M. Mhetre, Aniket L. Bhatambrekar, D. Priya, Venkatesan Saravanan, Muthukumaradoss Kathiravan, Krishna S. Shevate, Kalirajan Rajagopal, Kalyani D. Asgaonkar, Trupti S. Chitre

المصدر: Chemical Physics Impact, Vol 9, Iss , Pp 100769- (2024)

مصطلحات موضوعية: Anti-TB, MtInhA, QSARINS, Molecular Docking, MM-GBSA Approaches, MD Simulations, Physics, QC1-999, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S266702242400313X; https://doaj.org/toc/2667-0224

URL الوصول: https://doaj.org/article/2b102dfe4b1f49dea4fe4415cf83b7bc

المؤلفون: Wande M. Oluyemi, Goodness Nwokebu, Adeniyi T. Adewumi, Shadrach C. Eze, Chinedu C. Mbachu, Emmanuel C. Ogueli, Ngozi Nwodo, Mahmoud E.S. Soliman, Salerwe Mosebi

المصدر: Chemical Physics Impact, Vol 9, Iss , Pp 100703- (2024)

مصطلحات موضوعية: Dihydrofolate reductase, pfDHFR inhibitors, Pyrimidine scaffolds, Antimalarial agents, MD simulations, Sequence alignment, Physics, QC1-999, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2667022424002470; https://doaj.org/toc/2667-0224

URL الوصول: https://doaj.org/article/7552f186004047a58c026536515a3229

المؤلفون: Panwar, Pawan, Yang, Quanpeng, Martini, Ashlie

المصدر: Journal of Cheminformatics. 15(1)

مصطلحات موضوعية: Cheminformatics, LAMMPS, MD simulations, Molecular descriptor, Python, QSPR

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/45d6n98g
https://escholarship.org/content/qt45d6n98g/qt45d6n98g.pdf

المؤلفون: Happi Gervais Mouthé, Sikam Klev Gaïtan, Ibrahim Mahmoud A. A., Dzouemo Liliane Clotilde, Kemayou Guy-Paulin M., Keuteu Praid Likane, Sidhom Peter A., Sayed Shaban R. M., Hegazy Mohamed-Elamir F., Wansi Jean Duplex

المصدر: Open Chemistry, Vol 22, Iss 1, Pp 40-51 (2024)

مصطلحات موضوعية: phytochemical study, cameroonian spices, covid-19, md simulations, docking computations, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2391-5420

URL الوصول: https://doaj.org/article/e64355446c664abe803cd15effe75c57

المؤلفون: Zuokun Lu, Jiayuan Han, Yibo Ji, Bingrui Li, Aili Zhang

المصدر: Heliyon, Vol 10, Iss 22, Pp e40345- (2024)

مصطلحات موضوعية: Cyclin dependent kinase 1 (CDK1), Recurrent neural network, CDK1 inhibitors, Molecular docking, MD simulations, Science (General), Q1-390, Social sciences (General), H1-99

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2405844024163761; https://doaj.org/toc/2405-8440

URL الوصول: https://doaj.org/article/02c542d0b12d4915884ef8f0de7c415a

المؤلفون: Momin Ziyaul-Haque, Rashid Ayub, Mohd Usman Mohd Siddique, Amit Gangwal, Azim Ansari, Mudassar Shahid, Yogeeta O. Agrawal, Tasneem Khan

المصدر: Arabian Journal of Chemistry, Vol 17, Iss 11, Pp 105995- (2024)

مصطلحات موضوعية: HIV, 2D/3D QSAR, kNN-MFA, Molecular docking, MD simulations, MMGB/SA calculations, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S1878535224003976; https://doaj.org/toc/1878-5352

URL الوصول: https://doaj.org/article/8188571d534142d29472f7c9037ce9db

المؤلفون: Srinivasulu Cheemanapalli, Ramanjaneyulu Golla, Sudhakar Pagidi, Seshapani Pantangi

المصدر: Journal of Ayurveda and Integrative Medicine, Vol 15, Iss 6, Pp 101026- (2024)

مصطلحات موضوعية: SARS-CoV2, RNA-Dependent RNA polymerase, AYUSH-64, Docking, MD simulations, Picroside I, Miscellaneous systems and treatments, RZ409.7-999

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S0975947624001414; https://doaj.org/toc/0975-9476

URL الوصول: https://doaj.org/article/cabfcbd55f6f44b09e17eb83f71c99a7

المؤلفون: Quynh Mai Thai, Minh Quan Pham, Phuong-Thao Tran, Trung Hai Nguyen, Son Tung Ngo

المصدر: Royal Society Open Science, Vol 11, Iss 10 (2024)

مصطلحات موضوعية: AChE, binding free energy, machine learning, MD simulations, Science

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2054-5703

URL الوصول: https://doaj.org/article/456d7fd659f54220abe1c9097bde400e

المؤلفون: Meng Cui, Yongcheng Lu, Xinyi Ma, Diomedes E. Logothetis

المصدر: Frontiers in Physiology, Vol 15 (2024)

مصطلحات موضوعية: GIRK channel, cholesterol, MD simulations, protein-ligand interactions, ion channel activation, conformational changes, Physiology, QP1-981

وصف الملف: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fphys.2024.1486362/full; https://doaj.org/toc/1664-042X

URL الوصول: https://doaj.org/article/8b8aa5de513e43bbb29f62a2663a4772

المؤلفون: Savio Cardoza, Anirudh Singh, Souvik Sur, Mintu Singh, Kshatresh D. Dubey, Sintu Kumar Samanta, Ajay Mandal, Vibha Tandon

المصدر: Heliyon, Vol 10, Iss 17, Pp e36786- (2024)

مصطلحات موضوعية: Remdesivir analogs, Molecular docking, MD simulations, Science (General), Q1-390, Social sciences (General), H1-99

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2405844024128174; https://doaj.org/toc/2405-8440

URL الوصول: https://doaj.org/article/1b582576a4fe40eda6dbfc8e99660a2b

المؤلفون: Wu, Yifei, Pegan, Scott, Crich, David, Lou, Lei, Mullininx, Lauren, Starling, Edward, Booth, Carson, Chishom, Andrew, Chang, Kuan, Xie, Zhong-Ru

المصدر: International Journal of Molecular Sciences. 24(5)

مصطلحات موضوعية: COVID-19, MD simulations, PL protease, drug discovery, virtual screening, Humans, COVID-19, Drug Evaluation, Preclinical, SARS-CoV-2, COVID-19 Drug Treatment, Papain, Molecular Docking Simulation, Protease Inhibitors, Antiviral Agents, Molecular Dynamics Simulation

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/5dk6s02q
https://escholarship.org/content/qt5dk6s02q/qt5dk6s02q.pdf

المؤلفون: Yusheng Li, Ziyang Guo, Hui Zhi, Yujie Qiang, Xinyang Liu, Ye Zhang, Yu Wan, Tengfei Xiang, Xianghong Li

المصدر: Journal of Materials Research and Technology, Vol 30, Iss , Pp 7830-7842 (2024)

مصطلحات موضوعية: Q235 steel, Green corrosion inhibitor, SVET, DFT calculations, MD simulations, Mining engineering. Metallurgy, TN1-997

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2238785424011888; https://doaj.org/toc/2238-7854

URL الوصول: https://doaj.org/article/5f33948444094ee1b1f2aba74d86d763