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Wyszukujesz frazę ""Quantum Theory"" wg kryterium: Temat


Tytuł:
Leveraging DFT and Molecular Fragmentation for Chemically Accurate p K a Prediction Using Machine Learning.
Autorzy:
Sanchez AJ; Department of Chemistry, Indiana University?, Bloomington, Indiana 47405, United States.
Maier S; Department of Chemistry, Indiana University?, Bloomington, Indiana 47405, United States.
Raghavachari K; Department of Chemistry, Indiana University?, Bloomington, Indiana 47405, United States.
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Źródło:
Journal of chemical information and modeling [J Chem Inf Model] 2024 Feb 12; Vol. 64 (3), pp. 712-723. Date of Electronic Publication: 2024 Feb 01.
Typ publikacji:
Journal Article
MeSH Terms:
Quantum Theory*
Models, Chemical*
Thermodynamics ; Machine Learning
Czasopismo naukowe
Tytuł:
Ab initio Modeling of Hydrogen Bonding of Remdesivir and Adenosine with Uridine.
Autorzy:
Vishwakarma K; School of Advance Science and Languages, VIT Bhopal University, Kothrikalan, Sehore, Madhya, Pradesh, 466114, India.
Ravi S; School of Advance Science and Languages, VIT Bhopal University, Kothrikalan, Sehore, Madhya, Pradesh, 466114, India.
Mittal S; School of Advance Science and Languages, VIT Bhopal University, Kothrikalan, Sehore, Madhya, Pradesh, 466114, India.
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Źródło:
Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2024 Feb 01; Vol. 25 (3), pp. e202300552. Date of Electronic Publication: 2023 Dec 13.
Typ publikacji:
Journal Article
MeSH Terms:
Adenosine*
Quantum Theory*
Alanine/*analogs & derivatives
Hydrogen Bonding ; Uridine ; Adenosine Monophosphate/pharmacology
Czasopismo naukowe
Tytuł:
The Role of Bond Functions in Describing Intermolecular Electron Correlation for Van der Waals Dimers: A Study of (CH 4 ) 2 and Ne 2 .
Autorzy:
Rutskoy B; National Research Centre 'Kurchatov Institute', Moscow 123182, Russia.; Institute of Nuclear Physics and Technology, National Research Nuclear University 'MEPhI' (Moscow Engineering Physics Institute), Moscow 115409, Russia.; Chemistry Department, M.V. Lomonosov Moscow State University, Moscow 119991, Russia.
Ozerov G; Chemistry Department, M.V. Lomonosov Moscow State University, Moscow 119991, Russia.
Bezrukov D; Chemistry Department, M.V. Lomonosov Moscow State University, Moscow 119991, Russia.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2024 Jan 25; Vol. 25 (3). Date of Electronic Publication: 2024 Jan 25.
Typ publikacji:
Journal Article
MeSH Terms:
Electrons*
Quantum Theory*
Neon ; Methane ; Thermodynamics
Czasopismo naukowe
Tytuł:
Copper complex molecules as dye-sensitizers: Hybrid MetaGGA and standard + van der Waals functionals.
Autorzy:
Camacho-Montes H; Instituto de Ingenieria y Tecnologia, Universidad Autonoma de Ciudad Juarez, Ciudad Juarez, Mexico.
Aizpuru APL; Computational Chemistry Physics Laboratory, Universidad Autonoma de Chihuahua, Campus II, Chihuahua, Mexico.
Dominguez-Garcia R; Centro de Investigacion en Materiales Avanzados, Av. Miguel de Cervantes Saavedra 120, Chihuahua, Mexico.
Guzman-Pando A; Computational Chemistry Physics Laboratory, Universidad Autonoma de Chihuahua, Campus II, Chihuahua, Mexico.
Camarillo-Cisneros J; Computational Chemistry Physics Laboratory, Universidad Autonoma de Chihuahua, Campus II, Chihuahua, Mexico. Electronic address: .
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Źródło:
Journal of molecular graphics & modelling [J Mol Graph Model] 2024 May; Vol. 128, pp. 108724. Date of Electronic Publication: 2024 Feb 06.
Typ publikacji:
Journal Article
MeSH Terms:
Copper*/chemistry
Quantum Theory*
Hydrophobic and Hydrophilic Interactions
Czasopismo naukowe
Tytuł:
TD-DFT analysis of excitation of the closed-form spironaphthopyran in methanol solution: The contribution of vibronic transitions and intermolecular hydrogen bonds.
Autorzy:
Kostjukov VV; Sevastopol State University, Universitetskaya str., 33, Sevastopol, 299053, Crimea, Ukraine. Electronic address: Viktor_.
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Źródło:
Journal of molecular graphics & modelling [J Mol Graph Model] 2024 May; Vol. 128, pp. 108705. Date of Electronic Publication: 2024 Jan 10.
Typ publikacji:
Journal Article
MeSH Terms:
Methanol*/chemistry
Quantum Theory*
Density Functional Theory ; Hydrogen Bonding ; Solvents/chemistry
Czasopismo naukowe
Tytuł:
Unveiling the Potential of B 3 O 3 Nanoflake as Effective Transporter for the Antiviral Drug Favipiravir: Density Functional Theory Analysis.
Autorzy:
Zahid MN; Department of Biology, College of Science, University of Bahrain, Sakhir P.O. Box 32038, Bahrain.
Kosar N; Department of Chemistry, University of Management and Technology (UMT), C-11, Johar Town Lahore, Lahore 54770, Pakistan.
Sajid H; School of Science and Technology, Nottingham Trent University, Clifton Lane, Nottingham NG11 8NS, UK.
Ibrahim KE; Department of Zoology, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia.
Gatasheh MK; Department of Biochemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia.
Mahmood T; Department of Chemistry, COMSATS University, Abbottabad Campus, Abbottabad 22060, Pakistan.; Department of Chemistry, College of Science, University of Bahrain, Sakhir P.O. Box 32038, Bahrain.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2023 Dec 14; Vol. 28 (24). Date of Electronic Publication: 2023 Dec 14.
Typ publikacji:
Journal Article
MeSH Terms:
Boron Compounds*
Quantum Theory*
Density Functional Theory ; Drug Carriers
Czasopismo naukowe
Tytuł:
Insight into the Binding of Argon to Cyclic Water Clusters from Symmetry-Adapted Perturbation Theory.
Autorzy:
Rock CA; Department of Chemistry and Biochemistry, University of Mississippi, University, MS 38677-1848, USA.
Tschumper GS; Department of Chemistry and Biochemistry, University of Mississippi, University, MS 38677-1848, USA.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2023 Dec 14; Vol. 24 (24). Date of Electronic Publication: 2023 Dec 14.
Typ publikacji:
Journal Article
MeSH Terms:
Water*/chemistry
Quantum Theory*
Argon/chemistry ; Thermodynamics ; Hydrogen Bonding
Czasopismo naukowe
Tytuł:
Assessment of Halogen Off-Center Point-Charge Models Using Explicit Solvent Simulations.
Autorzy:
Fortuna A; BioISI─Instituto de Biosistemas e Ciências Integrativas, Faculdade de Ciências, Universidade de Lisboa, Lisboa 1749-016, Portugal.; Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade de Lisboa, Lisboa 1749-016, Portugal.; Research Institute for Medicines (iMed.ULisboa), Faculty of Pharmacy, University of Lisbon, Av. Professor Gama Pinto, Lisbon 1649-003, Portugal.
Costa PJ; BioISI─Instituto de Biosistemas e Ciências Integrativas, Faculdade de Ciências, Universidade de Lisboa, Lisboa 1749-016, Portugal.; Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade de Lisboa, Lisboa 1749-016, Portugal.
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Źródło:
Journal of chemical information and modeling [J Chem Inf Model] 2023 Dec 11; Vol. 63 (23), pp. 7464-7475. Date of Electronic Publication: 2023 Nov 27.
Typ publikacji:
Journal Article
MeSH Terms:
Halogens*/chemistry
Quantum Theory*
Proteins/chemistry ; Molecular Dynamics Simulation ; Hydrogen Bonding
Czasopismo naukowe
Tytuł:
Quantum gate algorithm for reference-guided DNA sequence alignment.
Autorzy:
Varsamis GD; Department of Electrical and Computer Engineering, Democritus University of Thrace, Xanthi 67100 Greece.
Karafyllidis IG; Department of Electrical and Computer Engineering, Democritus University of Thrace, Xanthi 67100 Greece; National Centre for Scientific Research Demokritos, Athens 15342 Greece. Electronic address: .
Gilkes KM; EY Global Innovation Quantum Computing Lab, USA.
Arranz U; EY Global Innovation Quantum Computing Lab, Spain.
Martin-Cuevas R; EY Global Innovation Quantum Computing Lab, Spain.
Calleja G; EY Global Innovation Quantum Computing Lab, Spain.
Dimitrakis P; National Centre for Scientific Research Demokritos, Athens 15342 Greece.
Kolovos P; Department of Molecular Biology and Genetics, Democritus University of Thrace, Alexandroupolis 68100, Greece.
Sandaltzopoulos R; Department of Molecular Biology and Genetics, Democritus University of Thrace, Alexandroupolis 68100, Greece.
Jessen HC; EY Global Innovation Quantum Computing Lab, Denmark.
Wong J; EY Global Innovation Quantum Computing Lab, USA.
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Źródło:
Computational biology and chemistry [Comput Biol Chem] 2023 Dec; Vol. 107, pp. 107959. Date of Electronic Publication: 2023 Sep 14.
Typ publikacji:
Journal Article
MeSH Terms:
Computing Methodologies*
Quantum Theory*
Humans ; Sequence Alignment ; Algorithms ; Sequence Analysis, DNA ; DNA/genetics ; Genome, Human
Czasopismo naukowe
Tytuł:
Improving the accuracy of the FMO binding affinity prediction of ligand-receptor complexes containing metals.
Autorzy:
Paciotti R; Department of Pharmacy, Università 'G. D'Annunzio' Di Chieti-Pescara, Chieti, Italy. .
Marrone A; Department of Pharmacy, Università 'G. D'Annunzio' Di Chieti-Pescara, Chieti, Italy.
Coletti C; Department of Pharmacy, Università 'G. D'Annunzio' Di Chieti-Pescara, Chieti, Italy.
Re N; Department of Pharmacy, Università 'G. D'Annunzio' Di Chieti-Pescara, Chieti, Italy.
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Źródło:
Journal of computer-aided molecular design [J Comput Aided Mol Des] 2023 Dec; Vol. 37 (12), pp. 707-719. Date of Electronic Publication: 2023 Sep 25.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Quantum Theory*
DNA*
Ligands ; Solvents
Czasopismo naukowe
Tytuł:
How an emergent cosmology of a nonlocally unified, meaningfully in-formed and holographically manifested Universe can underpin and frame the biological embodiment of quantum entanglement.
Autorzy:
Currivan J; Co-founder WholeWorld-View, 17 Withy Bed, Bushton, Wiltshire, SN4 7QD, UK. Electronic address: .
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Źródło:
Progress in biophysics and molecular biology [Prog Biophys Mol Biol] 2023 Dec; Vol. 185, pp. 33-36. Date of Electronic Publication: 2023 Oct 21.
Typ publikacji:
Journal Article
MeSH Terms:
Gravitation*
Quantum Theory*
Physical Phenomena ; Time ; Thermodynamics
Czasopismo naukowe
Tytuł:
Free Energy Profile Decomposition Analysis for QM/MM Simulations of Enzymatic Reactions.
Autorzy:
Pan X; Department of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma 73019, United States.
Van R; Department of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma 73019, United States.; Laboratory of Computational Biology, National, Heart, Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland 20824, United States.
Pu J; Department of Chemistry and Chemical Biology, Indiana University-Purdue University Indianapolis, Indianapolis, Indiana 46202, United States.
Nam K; Department of Chemistry and Biochemistry, University of Texas at Arlington, Arlington, Texas 76019, United States.
Mao Y; Department of Chemistry and Biochemistry, San Diego State University, San Diego, California 92182, United States.
Shao Y; Department of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma 73019, United States.
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Źródło:
Journal of chemical theory and computation [J Chem Theory Comput] 2023 Nov 28; Vol. 19 (22), pp. 8234-8244. Date of Electronic Publication: 2023 Nov 09.
Typ publikacji:
Journal Article
MeSH Terms:
Quantum Theory*
Computer Simulation
Czasopismo naukowe
Tytuł:
Spectral Physics of Stable Cu(III) Produced by Oxidative Addition of an Alkyl Halide.
Autorzy:
Cao E; School of Mathematics and Physics, University of Science and Technology Beijing, Beijing 100083, China.; Research Institute for Electronic Science, Hokkaido University, Sapporo 001-0021, Japan.
Sun M; School of Mathematics and Physics, University of Science and Technology Beijing, Beijing 100083, China.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2023 Oct 28; Vol. 24 (21). Date of Electronic Publication: 2023 Oct 28.
Typ publikacji:
Journal Article
MeSH Terms:
Spectrum Analysis, Raman*
Quantum Theory*
Models, Molecular ; Molecular Conformation ; Static Electricity ; Spectroscopy, Fourier Transform Infrared ; Oxidative Stress ; Thermodynamics ; Spectrophotometry, Ultraviolet
Czasopismo naukowe
Tytuł:
Toward Universal Substituent Constants: Relating QTAIM Functional Group Descriptors to Substituent Effect Proxies.
Autorzy:
Lefrancois-Gagnon KM; Department of Chemistry, Lakehead University, 955 Oliver Road, Thunder Bay, Ontario P7B 5E1, Canada.
Mawhinney RC; Department of Chemistry, Lakehead University, 955 Oliver Road, Thunder Bay, Ontario P7B 5E1, Canada.
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Źródło:
Journal of chemical information and modeling [J Chem Inf Model] 2023 Oct 09; Vol. 63 (19), pp. 6068-6080. Date of Electronic Publication: 2023 Sep 20.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Quantitative Structure-Activity Relationship*
Quantum Theory*
Linear Models
Czasopismo naukowe
Tytuł:
Biomolecule-Driven Two-Factor Authentication Strategy for Access Control of Molecular Devices.
Autorzy:
Zhang X; School of Computer Science and Technology, Dalian University of Technology, Dalian 116024, China.
Liu Y; School of Computer Science and Technology, Dalian University of Technology, Dalian 116024, China.
Wang B; Key Laboratory of Advanced Design and Intelligent Computing, Ministry of Education, School of Software Engineering, Dalian University, Dalian 116622, China.
Zhou S; Key Laboratory of Advanced Design and Intelligent Computing, Ministry of Education, School of Software Engineering, Dalian University, Dalian 116622, China.
Shi P; School of Computer Science and Technology, Dalian University of Technology, Dalian 116024, China.
Cao B; School of Computer Science and Technology, Dalian University of Technology, Dalian 116024, China.
Zheng Y; School of Computer Science and Technology, Dalian University of Technology, Dalian 116024, China.
Zhang Q; School of Computer Science and Technology, Dalian University of Technology, Dalian 116024, China.
Kirilov Kasabov N; Knowledge Engineering and Discovery Research Institute, Auckland University of Technology, Auckland 1010, New Zealand.; Intelligent Systems Research Center, Ulster University, Londonderry BT48, United Kingdom.; IICT, Bulgarian Academy of Sciences, Sofia 1040, Bulgaria.
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Źródło:
ACS nano [ACS Nano] 2023 Sep 26; Vol. 17 (18), pp. 18178-18189. Date of Electronic Publication: 2023 Sep 13.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Computing Methodologies*
Quantum Theory*
Nanotechnology
Czasopismo naukowe
Tytuł:
Borophene as an carrier for mercaptopurine drug: electronic study via density-functional theory computations.
Autorzy:
Li W; Department of Pharmacy, Renmin Hospital, Hubei University of Medicine, Shiyan, Hubei, 442000, P.R. China.
Zhao T; Department of Orthopaedics, Renmin Hospital, Hubei University of Medicine, Shiyan, Hubei, 442000, P.R. China. .
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Źródło:
Journal of molecular modeling [J Mol Model] 2023 Sep 25; Vol. 29 (10), pp. 325. Date of Electronic Publication: 2023 Sep 25.
Typ publikacji:
Journal Article
MeSH Terms:
Mercaptopurine*/chemistry
Quantum Theory*
Models, Molecular ; Pharmaceutical Preparations ; Electronics
Czasopismo naukowe
Tytuł:
VMD as a Platform for Interactive Small Molecule Preparation and Visualization in Quantum and Classical Simulations.
Autorzy:
Spivak M; Theoretical and Computational Biophysics Group, NIH Resource for Macromolecular Modeling and Visualization, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, United States.
Stone JE; Theoretical and Computational Biophysics Group, NIH Resource for Macromolecular Modeling and Visualization, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, United States.
Ribeiro J; Theoretical and Computational Biophysics Group, NIH Resource for Macromolecular Modeling and Visualization, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, United States.
Saam J; Theoretical and Computational Biophysics Group, NIH Resource for Macromolecular Modeling and Visualization, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, United States.
Freddolino PL; Department of Biological Chemistry, University of Michigan Medical School, Ann Arbor, Michigan 48109, United States.; Department of Computational Medicine and Bioinformatics, University of Michigan Medical School, Ann Arbor, Michigan 48109, United States.
Bernardi RC; Theoretical and Computational Biophysics Group, NIH Resource for Macromolecular Modeling and Visualization, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, United States.; Department of Physics, Auburn University, Auburn, Alabama 36849, United States.
Tajkhorshid E; Theoretical and Computational Biophysics Group, NIH Resource for Macromolecular Modeling and Visualization, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, United States.; Department of Biochemistry, Center for Biophyics and Quantitative Biology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, United States.
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Źródło:
Journal of chemical information and modeling [J Chem Inf Model] 2023 Aug 14; Vol. 63 (15), pp. 4664-4678. Date of Electronic Publication: 2023 Jul 28.
Typ publikacji:
Journal Article; Research Support, N.I.H., Extramural
MeSH Terms:
Quantum Theory*
Molecular Dynamics Simulation ; Software ; Chlamydomonas reinhardtii/chemistry ; Models, Molecular ; SARS-CoV-2/chemistry ; Small Molecule Libraries/chemistry
Czasopismo naukowe
Tytuł:
Photoproduct formation in coenzyme B 12 -dependent CarH photoreceptor via a triplet pathway.
Autorzy:
Mackintosh MJ; Department of Chemistry, University of Louisville, Louisville, KY 40292, United States.
Lodowski P; Institute of Chemistry, Faculty of Science and Technology, University of Silesia in Katowice, Szkolna 9, PL-40 006 Katowice, Poland.
Kozlowski PM; Department of Chemistry, University of Louisville, Louisville, KY 40292, United States. Electronic address: .
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Źródło:
Journal of photochemistry and photobiology. B, Biology [J Photochem Photobiol B] 2023 Aug; Vol. 245, pp. 112751. Date of Electronic Publication: 2023 Jun 26.
Typ publikacji:
Journal Article
MeSH Terms:
Quantum Theory*
Vitamin B 12*/chemistry
Czasopismo naukowe
Tytuł:
Quantum computing: a new paradigm for ecology.
Autorzy:
Woolnough AP; Research, Innovation and Commercialisation, University of Melbourne, Parkville, Victoria 3010, Australia. Electronic address: .
Hollenberg LCL; School of Physics, University of Melbourne, Parkville, Victoria 3010, Australia.
Cassey P; Invasion Science & Wildlife Ecology Lab, University of Adelaide, South Australia, 5005, Australia. Electronic address: .
Prowse TAA; Invasion Science & Wildlife Ecology Lab, University of Adelaide, South Australia, 5005, Australia.
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Źródło:
Trends in ecology & evolution [Trends Ecol Evol] 2023 Aug; Vol. 38 (8), pp. 727-735. Date of Electronic Publication: 2023 Apr 26.
Typ publikacji:
Journal Article; Review
MeSH Terms:
Computing Methodologies*
Quantum Theory*
Computers ; Ecology
Czasopismo naukowe

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