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

العلاقة: https://doaj.org/toc/2045-2322Test

الوصول الحر: https://doaj.org/article/472fd9f832f14b1e9b0959377c947171Test

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

مرشدي الرسالة: 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

الوصول الحر: http://hdl.handle.net/10803/22685Test

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

العلاقة: http://www.sciencedirect.com/science/article/pii/S2667022424000537Test; https://doaj.org/toc/2667-0224Test

الوصول الحر: https://doaj.org/article/edf63b1763104ecca313746ada383b0cTest

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

العلاقة: http://www.sciencedirect.com/science/article/pii/S2468227623004398Test; https://doaj.org/toc/2468-2276Test

الوصول الحر: https://doaj.org/article/9912db8895ca47108370b4d64a166252Test

المؤلفون: Roderick C. McDowell, Jordhan D. Booth, Allyson McGowan, Wojciech Kolodziejczyk, Glake A. Hill, Santanu Banerjee, Manliang Feng, Karina Kapusta

المصدر: Cancers, Vol 16, Iss 13, p 2295 (2024)

مصطلحات موضوعية: cancer, molecular docking, molecular mechanics, molecular dynamics, immunotherapy, PD1/PD-L1, Neoplasms. Tumors. Oncology. Including cancer and carcinogens, RC254-282

وصف الملف: electronic resource

العلاقة: https://www.mdpi.com/2072-6694/16/13/2295Test; https://doaj.org/toc/2072-6694Test

الوصول الحر: https://doaj.org/article/5e1dd85db2294aaa8576e813001fbd56Test

المؤلفون: Attila Mándi, Aliz Rimóczi, Andrea Vasas, Judit Hohmann, Mahadeva M. M. Swamy, Kenji Monde, Roland A. Barta, Máté Kicsák, István Komáromi, Krisztina Fehér, Tibor Kurtán

المصدر: International Journal of Molecular Sciences, Vol 25, Iss 12, p 6453 (2024)

مصطلحات موضوعية: electronic circular dichroism, molecular mechanics, enhancement of agreement, aggregation, Biology (General), QH301-705.5, Chemistry, QD1-999

وصف الملف: electronic resource

العلاقة: https://www.mdpi.com/1422-0067/25/12/6453Test; https://doaj.org/toc/1661-6596Test; https://doaj.org/toc/1422-0067Test

الوصول الحر: https://doaj.org/article/a605a5945bd84bc697e4aa5d5f30c645Test

المؤلفون: Wehrhan, Leon, Keller, Bettina G.

مصطلحات موضوعية: Anions, Fluorine, Ligands, Molecular mechanics, Noncovalent interactions, ddc:540

وصف الملف: 10 Seiten; application/pdf

العلاقة: https://refubium.fu-berlin.de/handle/fub188/43854Test; http://dx.doi.org/10.17169/refubium-43564Test

الإتاحة: https://doi.org/10.17169/refubium-4356410.1021/acs.jpcb.4c01493Test
https://refubium.fu-berlin.de/handle/fub188/43854Test

المؤلفون: Guthrie, Roisin Monica Teresa

مصطلحات موضوعية: DFT, AMBER, Molecular Mechanics, TD-DFT, CC2, CCSD, Cyclobutane Pyrmidine Dimers, TT6,4 photoproduct, UV damage, DNA, Quantum Mechanics

وصف الملف: application/pdf

الإتاحة: https://doi.org/10.15126/thesis.901139Test
https://openresearch.surrey.ac.uk/esploro/outputs/doctoral/99890366302346Test

المؤلفون: Sayan Maity, Vangelis Daskalakis, Thomas L. C. Jansen, Ulrich Kleinekathöfer

مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Ecology, Marine Biology, Cancer, Inorganic Chemistry, Plant Biology, Physical Sciences not elsewhere classified, phaeodactylum tricornutum <, linear absorption spectrum, dimensional electronic spectra, atmospheric oxygen production, unexpected excitation dynamics, excitation transfer within, excitation energies within, molecular mechanics framework, electric field susceptibility, abundant photosynthetic organisms, c excitation energies, c binding proteins, chlorophyll c leads, excitation energy, quantum mechanics, photosynthetic process, electric fields, c molecules, fcp proteins, significantly lower, remarkable adaptation

العلاقة: https://figshare.com/articles/journal_contribution/Electric_Field_Susceptibility_of_Chlorophyll_c_Leads_to_Unexpected_Excitation_Dynamics_in_the_Major_Light-Harvesting_Complex_of_Diatoms/25295800Test

الإتاحة: https://doi.org/10.1021/acs.jpclett.3c03241.s001Test
https://figshare.com/articles/journal_contribution/Electric_Field_Susceptibility_of_Chlorophyll_c_Leads_to_Unexpected_Excitation_Dynamics_in_the_Major_Light-Harvesting_Complex_of_Diatoms/25295800Test