المؤلفون: Khalak, Y, Tresadern, G, Aldeghi, M, Baumann, HM, Mobley, DL, de Groot, BL, Gapsys, V

المصدر: Chemical Science. 12(41)

مصطلحات موضوعية: Medicinal and Biomolecular Chemistry, Chemical Sciences, Chemical sciences

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/8vs9v61b

المؤلفون: Klimovich, PV, Shirts, MR, Mobley, DL

المصدر: Journal of Computer-Aided Molecular Design. 29(5)

مصطلحات موضوعية: Medicinal & Biomolecular Chemistry, Medicinal and Biomolecular Chemistry, Theoretical and Computational Chemistry

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/9n49r8xk

المؤلفون: Mobley, DL, Guthrie, JP

المصدر: Journal of Computer-Aided Molecular Design. 28(7)

مصطلحات موضوعية: Medicinal & Biomolecular Chemistry, Medicinal and Biomolecular Chemistry, Theoretical and Computational Chemistry

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/0vd2504q

المؤلفون: Gill, SC, Lim, NM, Grinaway, PB, Rustenburg, AS, Fass, J, Ross, GA, Chodera, JD, Mobley, DL

المصدر: The journal of physical chemistry. B, vol 122, iss 21
Gill, SC; Lim, NM; Grinaway, PB; Rustenburg, AS; Fass, J; Ross, GA; et al.(2018). Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes via Nonequilibrium Candidate Monte Carlo. JOURNAL OF PHYSICAL CHEMISTRY B, 122(21), 5579-5598. doi: 10.1021/acs.jpcb.7b11820. UC Irvine: Retrieved from: http://www.escholarship.org/uc/item/9xr5z58r

مصطلحات موضوعية: Protein Structure, Binding Sites, Water, Molecular Dynamics Simulation, Ligands, Engineering, Physical Sciences, Chemical Sciences, Thermodynamics, Muramidase, Monte Carlo Method, Tertiary, Toluene, Protein Binding

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::e4df728667c3877f1f0bd9fd30538b44
https://escholarship.org/uc/item/9xr5z58r

المؤلفون: Shirts, MR, Klein, C, Swails, JM, Yin, J, Gilson, MK, Mobley, DL, Case, DA, Zhong, ED

المصدر: Shirts, MR; Klein, C; Swails, JM; Yin, J; Gilson, MK; Mobley, DL; et al.(2017). Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset (vol 31, pg 147, 2017). JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 31(8), 777-777. doi: 10.1007/s10822-017-0043-4. UC Irvine: Retrieved from: http://www.escholarship.org/uc/item/7j1588cs

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=od_______325::8a7b9041b8debc6a79f8ef44e34fe7b6
http://www.escholarship.org/uc/item/7j1588cs

المؤلفون: Yin, J, Henriksen, NM, Slochower, DR, Shirts, MR, Chiu, MW, Mobley, DL, Gilson, MK

المصدر: Yin, J; Henriksen, NM; Slochower, DR; Shirts, MR; Chiu, MW; Mobley, DL; et al.(2017). Overview of the SAMPL5 host-guest challenge: Are we doing better?. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 31(1), 1-19. doi: 10.1007/s10822-016-9974-4. UC Irvine: Retrieved from: http://www.escholarship.org/uc/item/1nb6t5qt

مصطلحات موضوعية: Binding affinity, Computer-aided drug design, Host-guest, Molecular recognition, Blind challenge

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=od_______325::89d01bb5a1f05384bccfec76a9926143
http://www.escholarship.org/uc/item/1nb6t5qt

المؤلفون: Abel, R, Wang, L, Mobley, DL, Friesner, RA

المصدر: Abel, R; Wang, L; Mobley, DL; & Friesner, RA. (2017). A Critical Review of Validation, Blind Testing, and Real-World Use of Alchemical Protein-Ligand Binding Free Energy Calculations. CURRENT TOPICS IN MEDICINAL CHEMISTRY, 17(23), 2577-2585. doi: 10.2174/1568026617666170414142131. UC Irvine: Retrieved from: http://www.escholarship.org/uc/item/2xp5v92c

مصطلحات موضوعية: Structure-based drug discovery, Computer-aided drug design, Drug discovery, Protein-ligand binding, Alchemical free energy calculations, Thermodynamic integration, Free energy, Molecular dynamics, TI, FEP

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=od_______325::0ad6bf8e8543bac4c189ace6f2c92242
http://www.escholarship.org/uc/item/2xp5v92c

المؤلفون: Parameswaran, S, Mobley, DL

المصدر: Parameswaran, S; & Mobley, DL. (2014). Box size effects are negligible for solvation free energies of neutral solutes. Journal of Computer-Aided Molecular Design. doi: 10.1007/s10822-014-9766-7. UC Irvine: Retrieved from: http://www.escholarship.org/uc/item/1th3r88b

مصطلحات موضوعية: Physics::Chemical Physics, Free energy calculation, Box size, Hydration free energy

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=od_______325::bfea5dc8ada24234fd035d14d0315e8a
http://www.escholarship.org/uc/item/1th3r88b

المؤلفون: Mobley, DL, Liu, S, Lim, NM, Wymer, KL, Perryman, AL, Forli, S, Deng, N, Su, J, Branson, K, Olson, AJ

المصدر: Journal of computer-aided molecular design, vol 28, iss 4
Mobley, DL; Liu, S; Lim, NM; Wymer, KL; Perryman, AL; Forli, S; et al.(2014). Blind prediction of HIV integrase binding from the SAMPL4 challenge. Journal of Computer-Aided Molecular Design, 1-19. doi: 10.1007/s10822-014-9723-5. UC Irvine: Retrieved from: http://www.escholarship.org/uc/item/28k21504

مصطلحات موضوعية: Virtual screening, Medicinal & Biomolecular Chemistry, HIV, Molecular, HIV Infections, HIV Integrase, Statistical, Medicinal and Biomolecular Chemistry, Affinity, SAMPL4, Models, Theoretical and Computational Chemistry, Catalytic Domain, Drug Design, Humans, Computer-Aided Design, HIV/AIDS, Computer Simulation, HIV Integrase Inhibitors, Pose prediction, Protein Binding, Binding mode

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::68e337059c6952d7d16bf504a35356a1
https://escholarship.org/uc/item/28k21504

المؤلفون: Muddana, HS, Fenley, AT, Mobley, DL, Gilson, MK

المصدر: Journal of computer-aided molecular design, vol 28, iss 4
Muddana, HS; Fenley, AT; Mobley, DL; & Gilson, MK. (2014). The SAMPL4 host-guest blind prediction challenge: an overview. Journal of Computer-Aided Molecular Design, 1-13. doi: 10.1007/s10822-014-9735-1. UC Irvine: Retrieved from: http://www.escholarship.org/uc/item/8n34h3bh

مصطلحات موضوعية: Bridged-Ring Compounds, Medicinal & Biomolecular Chemistry, Bioengineering, Ligands, Blind challenge, Benzoates, Medicinal and Biomolecular Chemistry, SAMPL4, Models, Theoretical and Computational Chemistry, Cucurbit[7]uril, Computer Simulation, Cyclic, Binding Sites, Octa-acid, Imidazoles, Proteins, Molecular, Host-guest, Resorcinols, Binding, Networking and Information Technology R&D, Networking and Information Technology R&D (NITRD), Drug Design, Thermodynamics, Computer-Aided Design, Prediction, Ethers

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::56193b229172de5d1d50f00016856ffa
https://escholarship.org/uc/item/8n34h3bh