المؤلفون: Flesher, David, Liu, Jinchan, Wang, Jimin, Gisriel, Christopher, Yang, Ke, Batista, Victor, Debus, Richard, Brudvig, Gary

المصدر: Journal of Biological Chemistry. 300(7)

مصطلحات موضوعية: cryo-EM, hydrogen-bond network, mutagenesis, oxygen-evolving complex, photosynthesis, photosystem II, quantum mechanics/molecular mechanics, water channel, Photosystem II Protein Complex, Water, Catalytic Domain, Oxidation-Reduction, Mutation, Cryoelectron Microscopy, Manganese

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/6df0d9hf
https://escholarship.org/content/qt6df0d9hf/qt6df0d9hf.pdf

المؤلفون: Elena Alvira

المصدر: Macromol, Vol 4, Iss 4, Pp 843-855 (2024)

مصطلحات موضوعية: derivatized cyclodextrin, rifampicin, degree of substitution, molecular mechanics, inclusion complex, solvent, Chemical technology, TP1-1185, Biochemistry, QD415-436

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2673-6209/4/4/49; https://doaj.org/toc/2673-6209

URL الوصول: https://doaj.org/article/4df05a24df894aada27c5c6ebb429acb

المؤلفون: Maria Patricia Sanchez Gutierrez, Eduardo Gonzalez Jimenez, Alexandra Deriabina, Juan Carlos Sanchez Perez, Valeri Poltev

المصدر: Scientific Reports, Vol 14, Iss 1, Pp 1-13 (2024)

مصطلحات موضوعية: Caffeine dimers, Stacking interactions, DFT, MP2, Molecular mechanics Force Fields, Medicine, Science

وصف الملف: electronic resource

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

URL الوصول: https://doaj.org/article/617a9190425249d1bb36ba256850bf0f

المؤلفون: Qiu, Yudong¹ (AUTHOR), Smith, Daniel G. A.² (AUTHOR), Stern, Chaya D.³ (AUTHOR), Feng, Mudong⁴ (AUTHOR), Jang, Hyesu¹ (AUTHOR), Wang, Lee-Ping¹ (AUTHOR) leeping@ucdavis.edu

المصدر: Journal of Chemical Physics. 6/28/2020, Vol. 152 Issue 24, p1-13. 13p. 1 Diagram, 1 Chart, 6 Graphs.

مصطلحات موضوعية: *MOLECULAR force constants, *QUANTUM mechanics/molecular mechanics, *POTENTIAL energy surfaces, *DIHEDRAL angles, *MOLECULAR shapes

المؤلفون: Wallrapp, Frank

المساهمون: University/Department: Universitat Pompeu Fabra. Departament de Ciències Experimentals i de la Salut

Thesis Advisors: Guallar i Tasies, Víctor

المصدر: TDX (Tesis Doctorals en Xarxa)

مصطلحات موضوعية: Biología Computacional, Biofísica, Proteínas complejas, Mecánica cuántica, Dinámica conformacional, Camino de trransferencia de electrones, Generalized Mulliken-Hush, Fragment charge difference method, Computational biology, molecular mechanics

وصف الملف: application/pdf

URL الوصول: http://hdl.handle.net/10803/22685

المؤلفون: Albert Gabriel Turpo-Peqqueña, Emily Katherine Leiva-Flores, Sebastián Luna-Prado, Badhin Gómez

المصدر: Current Issues in Molecular Biology, Vol 46, Iss 9, Pp 9415-9429 (2024)

مصطلحات موضوعية: molecular mechanics, docking, molecular dynamics simulation, PARP-1, Biology (General), QH301-705.5

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1467-3045/46/9/558; https://doaj.org/toc/1467-3037; https://doaj.org/toc/1467-3045

URL الوصول: https://doaj.org/article/ebf5c2c9d5624a65afcdc8dfe189b625

المؤلفون: Yewen Chen, Jing Zhang, Jiayu Lu, Huifang Shi, Pengfei Lan, Wei Wang, Guangcai Ma, Xiaoxuan Wei, Xueyu Wang, Haiying Yu

المصدر: Ecotoxicology and Environmental Safety, Vol 284, Iss , Pp 116865- (2024)

مصطلحات موضوعية: CYP450 enzyme, Chiral triazole fungicide, Enantioselective metabolism, Molecular dynamics, Quantum mechanics/molecular mechanics, Environmental pollution, TD172-193.5, Environmental sciences, GE1-350

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S0147651324009412; https://doaj.org/toc/0147-6513

URL الوصول: https://doaj.org/article/1b09fa0d3e0f44d3a270a74e578196eb

المؤلفون: Emiliano Ventura‐Macias, P. M. Martinez, Rubén Pérez, J. G. Vilhena

المصدر: Advanced Materials Interfaces, Vol 11, Iss 30, Pp n/a-n/a (2024)

مصطلحات موضوعية: DFT, interfaces, metals, molecular dynamics, molecular mechanics, surface adsorption, Physics, QC1-999, Technology

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2196-7350

URL الوصول: https://doaj.org/article/7adddc79cd9644d9b52955a558b2049a

المؤلفون: M. Mirnezhad, R. Ansari, S. R. Falahatgar, P. Aghdasi

المصدر: Scientific Reports, Vol 14, Iss 1, Pp 1-29 (2024)

مصطلحات موضوعية: Fine scale, Quantum effects, Carbon nanotubes, Buckling strain, Quantum mechanics, Molecular mechanics, Medicine, Science

وصف الملف: electronic resource

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

URL الوصول: https://doaj.org/article/472fd9f832f14b1e9b0959377c947171

المؤلفون: Albert Gabriel Turpo-Peqqueña, Sebastian Luna-Prado, Renato Javier Valencia-Arce, Fabio Leonardo Del-Carpio-Carrazco, Badhin Gómez

المصدر: Current Issues in Molecular Biology, Vol 47, Iss 1, p 40 (2025)

مصطلحات موضوعية: glioblastoma multiforme, Neuro-oncology, Neurosurgery, Molecular Mechanics, molecular docking, molecular dynamics simulation, Biology (General), QH301-705.5

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1467-3045/47/1/40; https://doaj.org/toc/1467-3037; https://doaj.org/toc/1467-3045

URL الوصول: https://doaj.org/article/321d8727a97f423bb8434105fc01ce1f

المؤلفون: Lihang Qu, Kaijian Sun, Zhouyu Jiang, Ting Wang, Linlin Chen, Chunjian Shen, Ruidong Gu

المصدر: Frontiers in Chemistry, Vol 12 (2024)

مصطلحات موضوعية: phosphodiesterase 5 (PDE5) inhibitors, selectivity, molecular dynamics (MD) simulations, quantum mechanics/molecular mechanics (QM/MM), independent gradient model (IGM) analysis, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fchem.2024.1400886/full; https://doaj.org/toc/2296-2646

URL الوصول: https://doaj.org/article/8a7c4f8b72fa40868a68c25638e19ed3

المؤلفون: Ashutosh Kharwar, Akanksha Mishra, Vijay Kumar Singh, Anjani Kumar Tiwari

المصدر: Chemical Physics Impact, Vol 8, Iss , Pp 100509- (2024)

مصطلحات موضوعية: COX-2, Docking, ADMET, DFT, Quantum mechanics (QM), Molecular mechanics (MM), Physics, QC1-999, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2667022424000537; https://doaj.org/toc/2667-0224

URL الوصول: https://doaj.org/article/edf63b1763104ecca313746ada383b0c

المؤلفون: Bin Zamri, Muhammad Harith, Ujihara, Yoshihiro, Nakamura, Masanori, Mofrad, Mohammad RK, Sugita, Shukei

المصدر: International Journal of Molecular Sciences. 23(13)

مصطلحات موضوعية: Biochemistry and Cell Biology, Biological Sciences, Medicinal and Biomolecular Chemistry, Chemical Sciences, Microbiology, Hydrostatic Pressure, Molecular Conformation, Molecular Dynamics Simulation, Protein Domains, TRPV Cation Channels, glaucoma, hydrostatic pressure, mechanotransduction, molecular mechanics, Other Chemical Sciences, Genetics, Other Biological Sciences, Chemical Physics, Biochemistry and cell biology, Medicinal and biomolecular chemistry

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/4cx174zb
https://escholarship.org/content/qt4cx174zb/qt4cx174zb.pdf

المؤلفون: Troxel, William, Chang, Chia-en

المصدر: UC Riverside Undergraduate Research Journal. 16(1)

مصطلحات موضوعية: Drug design, molecular mechanics, kinome, CML, GIST, Off-target

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/4cb8709g

المؤلفون: Natarajan Arul, Murugan, Chitra, Jeyaraj Pandian, Jeyaraman, Jeyakanthan, Rajendren, S. M.

المصدر: Indian Journal of Biochemistry & Biophysics. 59(11):1088-1105

مصطلحات موضوعية: 3CL Main protease, COVID-19, Molecular docking, Molecular mechanics-generalized born surface area approach, Papain-like protease, QM fragmentation scheme, RNA-directed RNA polymerase, SARS-CoV-2, Spike protein

وصف الملف: print

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-324393
https://doi.org/10.56042/ijbb.v59i11.65886

المؤلفون: Oluwafemi S. Aina, Mujeeb O. Rofiu, Oluwakemi A. Oloba-Whenu, Idris A. Olasupo, Luqman A. Adams, Oluwole B. Familoni

المصدر: Scientific African, Vol 23, Iss , Pp e01985- (2024)

مصطلحات موضوعية: Tuberculosis, Binding energy, Drug leads, Oral bioavailability, Pharmacokinetics, Molecular mechanics Generalised born surface area, Science

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2468227623004398; https://doaj.org/toc/2468-2276

URL الوصول: https://doaj.org/article/9912db8895ca47108370b4d64a166252

المؤلفون: Satoru Umino¹, Hideaki Takahashi¹ hideaki@m.tohoku.ac.jp, Akihiro Morita¹

المصدر: Journal of Chemical Physics. 2016, Vol. 145 Issue 8, p1-11. 11p. 2 Charts, 5 Graphs.

مصطلحات موضوعية: *QUANTUM mechanics/molecular mechanics, *CONDENSED matter, *COMPUTER simulation, *HYDROGEN bonding, *OXONIUM ions, *FREE energy (Thermodynamics), *BOUNDARY value problems

المؤلفون: Ehrman, Jordan N, Lim, Victoria T, Bannan, Caitlin C, Thi, Nam, Kyu, Daisy Y, Mobley, David L

المصدر: Journal of Computer-Aided Molecular Design. 35(3)

مصطلحات موضوعية: Chemical Sciences, Theoretical and Computational Chemistry, Aza Compounds, Databases, Chemical, Models, Molecular, Molecular Conformation, Organic Chemicals, Physical Phenomena, Quantum Theory, Software, Structure-Activity Relationship, Thermodynamics, Molecular mechanics simulations, Force fields, Geometry optimization, Molecular modeling, Conformer comparison, Medicinal and Biomolecular Chemistry, Medicinal & Biomolecular Chemistry, Medicinal and biomolecular chemistry, Theoretical and computational chemistry

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/1sv7n82j

المؤلفون: Waibl, Franz, id_orcid:0 000-0003-0527-0803, Casagrande, Fabio, Dey, Fabian, Riniker, Sereina, id_orcid:0 000-0003-1893-4031

المصدر: Journal of Chemical Information and Modeling, 64 (20)

مصطلحات موضوعية: Conformation, Macrocycles, Molecular mechanics, Molecular Structure, Molecules

وصف الملف: application/application/pdf

Relation: info:eu-repo/semantics/altIdentifier/wos/001333442000001; http://hdl.handle.net/20.500.11850/701531

الاتاحة: https://hdl.handle.net/20.500.11850/701531
https://doi.org/10.3929/ethz-b-000701531

المؤلفون: Dumortier, Loïc, Chizallet, Céline, Creton, Benoit, de Bruin, Theodorus, Verstraelen, Toon

المساهمون: IFP Energies nouvelles (IFPEN), Center for Molecular Modeling, Universiteit Gent = Ghent University (UGENT)

المصدر: ISSN: 1549-9618.

مصطلحات موضوعية: Algorithms, Energy, Molecular Mechanics, Optimization, Oxides, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry

Relation: hal-04695974; https://ifp.hal.science/hal-04695974; https://ifp.hal.science/hal-04695974/document; https://ifp.hal.science/hal-04695974/file/ManagingExpectations.pdf; https://ifp.hal.science/hal-04695974/file/Annexe1_.ManagingExpectations.pdf

الاتاحة: https://ifp.hal.science/hal-04695974
https://ifp.hal.science/hal-04695974/document
https://ifp.hal.science/hal-04695974/file/ManagingExpectations.pdf
https://ifp.hal.science/hal-04695974/file/Annexe1_.ManagingExpectations.pdf
https://doi.org/10.1021/acs.jctc.3c01009