المؤلفون: Oumaima Douass, Muneerah Mogren Al-Mogren, M'Hamed Touil, Samira Dalbouha, Moustapha Belmouden, Bousselham Samoudi, Santiago Sanchez-cortes

المصدر: AIMS Environmental Science, Vol 11, Iss 5, Pp 776-796 (2024)

مصطلحات موضوعية: azinphos-methyl, density functional theory, gold nanoclusters, mc simulation, gold nanoparticles, interaction energies, adsorption, Environmental sciences, GE1-350

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2372-0352

URL الوصول: https://doaj.org/article/f9ec458da5164e1c9d68aeb5cefc011b

المؤلفون: Mayra M. Luna-Martínez, Marcos Morales-Santana, José Martín Santiago-Quintana, Efrén V. García-Báez, Jayanthi Narayanan, María de Jesús Rosales-Hoz, Itzia I. Padilla-Martínez

المصدر: Crystals, Vol 14, Iss 10, p 855 (2024)

مصطلحات موضوعية: Oxalamate, triaminotriphenylamine, Hirshfeld surface, tris(4-aminophenyl)amine, interaction energies, Crystallography, QD901-999

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2073-4352/14/10/855; https://doaj.org/toc/2073-4352

URL الوصول: https://doaj.org/article/5feded78f5b24661ac026beed040a412

المؤلفون: Milan R. Milovanović, Snežana D. Zarić

مصطلحات موضوعية: Biophysics, Biochemistry, Pharmacology, Biotechnology, Ecology, Marine Biology, Inorganic Chemistry, Mental Health, Environmental Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, quantum chemical studies, cambridge structural database, >- propanol dimers, )/ cbs level, alcohol – alcohol, classical hydrogen bonds, – h interactions, antiparallel interactions shows, significant interaction energies, – h, classical hydrogen, antiparallel interactions, interaction energies, − 5, new aspects, n <, electrostatic nature, crystal structures, 7 kcal, 5 kcal

Relation: https://figshare.com/articles/journal_contribution/New_Aspects_of_Alcohol_Alcohol_and_Alcohol_Water_Interactions_Crystallographic_and_Quantum_Chemical_Studies_of_Antiparallel_O_H_O_H_Interactions/25103582

الاتاحة: https://doi.org/10.1021/acs.jpclett.3c03399.s001
https://figshare.com/articles/journal_contribution/New_Aspects_of_Alcohol_Alcohol_and_Alcohol_Water_Interactions_Crystallographic_and_Quantum_Chemical_Studies_of_Antiparallel_O_H_O_H_Interactions/25103582

المؤلفون: Zack Jarin, Richard M. Venable, Kyungreem Han, Richard W. Pastor

مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Molecular Biology, Physiology, Biotechnology, Mental Health, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, single large aggregate, molecular dynamics simulations, jones interaction energies, divalent ions lays, two different resolutions, two popular models, sup >+, sodium dimethyl phosphate, induced pip2 clustering, dmp ]< sub, 2 +, dmp ), charmm36 phosphatidylinositol 4, 2 , average m3 clusters, two models, dmp ], sodium chloride, phosphate groups, glycero <

Relation: https://figshare.com/articles/journal_contribution/Ion-Induced_PIP2_Clustering_with_Martini3_Modification_of_Phosphate_Ion_Interactions_and_Comparison_with_CHARMM36/25276550

الاتاحة: https://doi.org/10.1021/acs.jpcb.3c06523.s001
https://figshare.com/articles/journal_contribution/Ion-Induced_PIP2_Clustering_with_Martini3_Modification_of_Phosphate_Ion_Interactions_and_Comparison_with_CHARMM36/25276550

المؤلفون: Wenju Liu, Xiaolong Yang, Shaofeng Wang, Han Wang, Binpeng Zhang, Siqi Wang, Yanmin Shen

مصطلحات موضوعية: Biophysics, Biochemistry, Biotechnology, Cancer, Environmental Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, molecular simulation simulations, asymmetric phase diagram, main constitutive forces, ternary phase diagram, phase solubility diagrams, cocrystal formation stops, ina cocrystal obtained, phase formation, cocrystal formation, ternary systems, interaction forces, cocrystal forms, two routes, static method, solvent evaporation, solvation curve, selected solvents, route 2, route 1, n <, melting temperature, interaction energies, ina drop

Relation: https://figshare.com/articles/journal_contribution/Determination_of_the_Asymmetric_Ternary_Phase_Diagram_and_Preparation_of_Theophylline_Isonicotinamide_Cocrystals/25359251

الاتاحة: https://doi.org/10.1021/acs.cgd.4c00135.s001
https://figshare.com/articles/journal_contribution/Determination_of_the_Asymmetric_Ternary_Phase_Diagram_and_Preparation_of_Theophylline_Isonicotinamide_Cocrystals/25359251

المؤلفون: Igor V. Kurnikov, Leonid Pereyaslavets, Ganesh Kamath, Serzhan N. Sakipov, Ekaterina Voronina, Oleg Butin, Alexey Illarionov, Igor Leontyev, Grzegorz Nawrocki, Mikhail Darkhovskiy, Michael Olevanov, Ilya Ivahnenko, YuChun Chen, Christopher B. Lock, Michael Levitt, Roger D. Kornberg, Boris Fain

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Neuroscience, Biotechnology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, solvation free energy, restrained centroid positions, range neural network, radial distribution function, intermolecular interaction terms, condensed matter simulations, computed liquid water, average interaction energies, rdf ), heat, complex heterogeneous systems, neural network corrections, liquid thermodynamic properties, hvap ), biological systems, simulated using, molecular dimers, methane properties, introducing short, approach could

Relation: https://figshare.com/articles/journal_contribution/Neural_Network_Corrections_to_Intermolecular_Interaction_Terms_of_a_Molecular_Force_Field_Capture_Nuclear_Quantum_Effects_in_Calculations_of_Liquid_Thermodynamic_Properties/25028671

الاتاحة: https://doi.org/10.1021/acs.jctc.3c00921.s001
https://figshare.com/articles/journal_contribution/Neural_Network_Corrections_to_Intermolecular_Interaction_Terms_of_a_Molecular_Force_Field_Capture_Nuclear_Quantum_Effects_in_Calculations_of_Liquid_Thermodynamic_Properties/25028671

المؤلفون: André Hadad, Victor L. B. França, Marcos William Crisostomo, Kellen Brunaldi, Hernandes F. Carvalho, Valder N. Freire

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, transitional glom form, protein conformational clusters, human serum albumin, deeper fa7 cavity, glc ), keto, frc ), α, quantum biochemistry computations, quantum biochemistry analysis, various sugar forms, explaining gradual glycation, uncovering interaction energies, sarma , molecular dynamics reveal, molecular docking simulations, fro ), aldehydo, molecular dynamics, quantum aspects, sugar atoms, k195 glycation, analyze molecular

Relation: https://figshare.com/articles/journal_contribution/Unveiling_fructose_and_glucose_binding_to_human_serum_albumin_fluorescence_measurements_and_docking_molecular_dynamics_and_quantum_biochemistry_computations/25111240

الاتاحة: https://doi.org/10.6084/m9.figshare.25111240.v1
https://figshare.com/articles/journal_contribution/Unveiling_fructose_and_glucose_binding_to_human_serum_albumin_fluorescence_measurements_and_docking_molecular_dynamics_and_quantum_biochemistry_computations/25111240

المؤلفون: Juan Enrique Faya Castillo, Richard Junior Zapata Dongo, Paolo Alberto Wong Chero, Stefany Fiorella Infante Varillas

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Cell Biology, Molecular Biology, Pharmacology, Biotechnology, Cancer, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, sup >+, lung cancer associated, div >< p, different atomistic characteristics, deregulated catalytic domain, best interaction energies, based virtual screening, performed molecular docking, identified pharmacophores sites, different alk inhibitors, alk inhibitory characteristics, special literature proposed, proposed atomistic positions, used homology modelling, study proposes fda, identify potential ialks, aberrant protein kinase, approved drugs library, molecular dynamics, four pharmacophores

Relation: https://figshare.com/articles/journal_contribution/Supplementary_tables_/25153755

الاتاحة: https://doi.org/10.1371/journal.pone.0295966.s001
https://figshare.com/articles/journal_contribution/Supplementary_tables_/25153755

المؤلفون: Juan Enrique Faya Castillo, Richard Junior Zapata Dongo, Paolo Alberto Wong Chero, Stefany Fiorella Infante Varillas

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Cell Biology, Molecular Biology, Pharmacology, Biotechnology, Cancer, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, sup >+, lung cancer associated, div >< p, different atomistic characteristics, deregulated catalytic domain, best interaction energies, based virtual screening, performed molecular docking, identified pharmacophores sites, different alk inhibitors, alk inhibitory characteristics, special literature proposed, proposed atomistic positions, used homology modelling, study proposes fda, identify potential ialks, aberrant protein kinase, approved drugs library, molecular dynamics, four pharmacophores

Relation: https://figshare.com/articles/journal_contribution/Abbreviations_/25153758

الاتاحة: https://doi.org/10.1371/journal.pone.0295966.s002
https://figshare.com/articles/journal_contribution/Abbreviations_/25153758

المؤلفون: José Romero, Paulo Limão-Vieira, Kersti Hermansson, Michael Probst

مصطلحات موضوعية: Biophysics, Biochemistry, Physiology, Biotechnology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, zero interaction energies, simulating hot gases, ab initio <, potential energy hypersurfaces, energy molecular dynamics, monte carlo simulations, force field model, energy interactions, force fields, simple electron, resulting expression, repulsive parts, repulsive part, pvtz level, pair approximation, nai ̈, even well, electronic densities, electronic clouds, correlation effects, calculations using, ambient temperatures

Relation: https://figshare.com/articles/journal_contribution/A_Simple_Electron-Density_Based_Force_Field_Model_for_High-Energy_Interactions_between_Atoms_and_Molecules/25156217

الاتاحة: https://doi.org/10.1021/acs.jpca.3c06724.s001
https://figshare.com/articles/journal_contribution/A_Simple_Electron-Density_Based_Force_Field_Model_for_High-Energy_Interactions_between_Atoms_and_Molecules/25156217

المؤلفون: Rafaela N. Martins, Lucas G. Celia-Silva, João P. Prates Ramalho, Pedro Morgado, Eduardo J. M. Filipe, Luís F. G. Martins

مصطلحات موضوعية: Biophysics, Biochemistry, Ecology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, density functional theory, 10 carbon atoms, longer alkyl chains, alkyl chains containing, alkyl chain length, systems without additive, methyl benzimidazolium chloride, molecular dynamics simulations, lowest interaction energies, ionic liquids used, induces asphaltene aggregation, induce asphaltene aggregation, govern asphaltene aggregation, asphaltene aggregation process, >- alkyl isoquinolium, >- alkyl isoquinolinium, asphaltene preaggregation phenomenon, quantum mechanical calculations, general dispersing effect, crude oil models, based ionic liquids, model solvent mixtures, based ils showed, 8

Relation: https://figshare.com/articles/journal_contribution/Influence_of_Ionic_Liquids_on_the_Aggregation_and_Preaggregation_Phenomena_of_Asphaltenes_in_Model_Solvent_Mixtures_by_Molecular_Dynamics_Simulations_and_Quantum_Mechanical_Calculations_The_Effect_of_Cation_s_Shape_and_Size/25224398

الاتاحة: https://doi.org/10.1021/acs.energyfuels.3c04561.s001
https://figshare.com/articles/journal_contribution/Influence_of_Ionic_Liquids_on_the_Aggregation_and_Preaggregation_Phenomena_of_Asphaltenes_in_Model_Solvent_Mixtures_by_Molecular_Dynamics_Simulations_and_Quantum_Mechanical_Calculations_The_Effect_of_Cation_s_Shape_and_Size/25224398

المؤلفون: Harsh Srivastav, Adam Z. Weber, Clayton J. Radke

مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Physiology, Ecology, Hematology, Computational Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, z ., radke, many emerging technologies, ion interaction energies, hydrogen fuel cells, h ., weber, double layers containing, diffuse layer emanating, backside osmotic force, predicting colloidal behavior, low volume fraction, high volume fraction, resulting solution ph, 2024 , charged particle dispersion, charged particle, fraction dispersions, finite volume, n <, colloidal suspensions

Relation: https://figshare.com/articles/journal_contribution/Colloidal_Stability_of_PFSA-Ionomer_Dispersions_Part_I_Single-Ion_Electrostatic_Interaction_Potential_Energies/25371295

الاتاحة: https://doi.org/10.1021/acs.langmuir.3c03903.s001

المؤلفون: Maximo Ramírez, Giorgio De Luca, Lorenzo Caputi

المصدر: Materials, Vol 17, Iss 9, p 1941 (2024)

مصطلحات موضوعية: twisted graphene, Li and Li + interaction energies, DFT comparative study, structure-properties relationships, Technology, Electrical engineering. Electronics. Nuclear engineering, TK1-9971, Engineering (General). Civil engineering (General), TA1-2040, Microscopy, QH201-278.5, Descriptive and experimental mechanics, QC120-168.85

Relation: https://www.mdpi.com/1996-1944/17/9/1941; https://doaj.org/toc/1996-1944; https://doaj.org/article/620ca8c76dab40539adad340f747a2be

الاتاحة: https://doi.org/10.3390/ma17091941
https://doaj.org/article/620ca8c76dab40539adad340f747a2be

المؤلفون: Yujing Zhao, Qilei Liu, Jian Du, Qingwei Meng, Lei Zhang

المصدر: Smart Molecules, Vol 1, Iss 3, Pp n/a-n/a (2023)

مصطلحات موضوعية: Bayesian neural network, binding kinetics, dissociation rate constant, machine learning, protein‐ligand interaction energies, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2751-4587; https://doaj.org/toc/2751-4595

URL الوصول: https://doaj.org/article/b006dc2af2c7436b840b4acdcc11f4d0

المؤلفون: S. N. Chandana, D. P. Ganesha, N. R. Sreenatha, A. S. Harisha, B. N. Lakshminarayana

المصدر: Acta Crystallographica Section E: Crystallographic Communications, Vol 79, Iss 5, Pp 446-450 (2023)

مصطلحات موضوعية: single-crystal xrd, envelope conformation, hirshfeld surfaces, three-dimensional interaction energies, Crystallography, QD901-999

وصف الملف: electronic resource

Relation: http://scripts.iucr.org/cgi-bin/paper?S2056989023003134; https://doaj.org/toc/2056-9890

URL الوصول: https://doaj.org/article/fda5433ba4f045609e0c0b08c09f928a

المؤلفون: Yevhenii Vaksler, Halyna V. Hryhoriv, Vladimir V. Ivanov, Sergiy M. Kovalenko, Victoriya A. Georgiyants, Thierry Langer

المصدر: Acta Crystallographica Section E: Crystallographic Communications, Vol 79, Iss 3, Pp 192-200 (2023)

مصطلحات موضوعية: molecular structure, crystal structure, antibacterial drug, hirshfeld surface analysis, pairwise interaction energies, Crystallography, QD901-999

وصف الملف: electronic resource

Relation: http://scripts.iucr.org/cgi-bin/paper?S2056989023001305; https://doaj.org/toc/2056-9890

URL الوصول: https://doaj.org/article/1864c768f2e747788d4792d214d610ef

المؤلفون: Reeves, Matthew George

المساهمون: Parsons, Simon, Brechin, Euan

مصطلحات موضوعية: Cambridge Structural Database, transition metal structures, automated computational methods, calculation of intermolecular interaction energies

URL الوصول: https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.828927

المؤلفون: Briana T. A. Boychuk, Sarah P. Meyer, Stacey D. Wetmore

المصدر: Frontiers in Chemistry, Vol 11 (2023)

مصطلحات موضوعية: DNA, RNA, alkali metals, biomolecules, chemical structure, interaction energies, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fchem.2023.1296787/full; https://doaj.org/toc/2296-2646

URL الوصول: https://doaj.org/article/ba2a3c53f5a54affb41b81ce145c3687

المؤلفون: Wayne H. Pearson, Joseph J. Urban, Amy H. Roy MacArthur, Shirley Lin, Dylan W. L. Cabrera

المصدر: Acta Crystallographica Section E: Crystallographic Communications, Vol 78, Iss 3, Pp 297-305 (2022)

مصطلحات موضوعية: crystal structure, intermolecular forces, aryl amides, dft calculations, hirshfeld surfaces, molecular interaction energies, Crystallography, QD901-999

وصف الملف: electronic resource

Relation: http://scripts.iucr.org/cgi-bin/paper?S2056989022000950; https://doaj.org/toc/2056-9890

URL الوصول: https://doaj.org/article/ca7598d390a44b8c844294b7467984ce

المؤلفون: Kai Gong, Kengran Yang, Claire E. White

المصدر: Frontiers in Materials, Vol 10 (2023)

مصطلحات موضوعية: density functional theory (DFT) calculations, aluminosilicate oligomers, metal cations, interaction energies, ionic potential, cationic field strength, Technology

وصف الملف: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fmats.2023.1089216/full; https://doaj.org/toc/2296-8016

URL الوصول: https://doaj.org/article/8d4f00e163c94592a8f068e45910621a