Absorption spectra of pyruvic acid in water: insights from calculations for small hydrates and comparison to experiment
Title: Absorption spectra of pyruvic acid in water: insights from calculations for small hydrates and comparison to experiment br/ Author(s): Shemesh, Dorit; Luo, Man; Grassian, Vicki H.; et al. br/ Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22 (22): 12658-12670 JUN 14 2020 br/ Document Type: Article
Thermodynamic and Kinetic Control Determine the Sesquiterpene Reaction Pathways Inside Nanocapsules
Title: Thermodynamic and Kinetic Control Determine the Sesquiterpene Reaction Pathways Inside Nanocapsules br/ Author(s): Levi, Shani; Zhang, Qi; Major, Dan T. br/ Source: ACS CATALYSIS, 10 (12): 6843-6853 JUN 19 2020 br/ Document Type: Article
Computational modeling of piezochromism in molecular crystals
Title: Computational modeling of piezochromism in molecular crystals br/ Author(s): Feng, Xibo; Becke, Axel D.; Johnson, Erin R. br/ Source: JOURNAL OF CHEMICAL PHYSICS, 152 (23): JUN 21 2020 br/ Document Type: Article
Homology modeling of human GABA-AT and devise some novel and potent inhibitors via computer-aided drug design techniques
Title: Homology modeling of human GABA-AT and devise some novel and potent inhibitors via computer-aided drug design techniques br/ Author(s): Al-Obaidi, Anas; Elmezayen, Ammar D.; Yelekci, Kemal br/ Source: JOURNAL OF BIOMOLECULAR STRUCTURE DYNAMICS, JUN 5 2020 br/ Document Type: Article; Early Access
Mechanistic insights into the crucial roles of Glu76 residue in nickel-dependent quercetin 2,4-dioxygenase for quercetin oxidative degradation
Title: Mechanistic insights into the crucial roles of Glu76 residue in nickel-dependent quercetin 2,4-dioxygenase for quercetin oxidative degradation br/ Author(s): Yan, Xueyuan; Song, Jinshuai; Lu, Qianqian; et al. br/ Source: JOURNAL OF CATALYSIS, 387: 73-83 JUL 2020 br/ Document Type: Article
The Impact of Electron Correlation on Describing QM/MM Interactions in the Attendant Molecular Dynamics Simulations of CO in Myoglobin
Title: The Impact of Electron Correlation on Describing QM/MM Interactions in the Attendant Molecular Dynamics Simulations of CO in Myoglobin br/ Author(s): Wang, Xianwei; Lu, Chenhui; Yang, Maoyou br/ Source: SCIENTIFIC REPORTS, 10 (1): MAY 22 2020 br/ Document Type: Article
Efficient Analytic Second Derivative of Electrostatic Embedding QM/MM Energy: Normal Mode Analysis of Plant Cryptochrome
Title: Efficient Analytic Second Derivative of Electrostatic Embedding QM/MM Energy: Normal Mode Analysis of Plant Cryptochrome br/ Author(s): Schwinn, Karno; Ferre, Nicolas; Huix-Rotllant, Miquel br/ Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16 (6): 3816-3824 JUN 9 2020 br/ Document Type: Article
The ORCA quantum chemistry program package
Title: The ORCA quantum chemistry program package br/ Author(s): Neese, Frank; Wennmohs, Frank; Becker, Ute; et al. br/ Source: JOURNAL OF CHEMICAL PHYSICS, 152 (22): JUN 14 2020 br/ Document Type: Article
Molecular Photochemistry: Recent Developments in Theory
Title: Molecular Photochemistry: Recent Developments in Theory br/ Author(s): Mai, Sebastian; Gonzalez, Leticia br/ Source: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, JUN 17 2020 br/ Document Type: Review; Early Access
Intermolecular Pauli repulsion: a QMC study of molecules in ground and excited state in free space and in solution
Title: Intermolecular Pauli repulsion: a QMC study of molecules in ground and excited state in free space and in solution br/ Author(s): Floris, Franca Maria; Amovilli, Claudio br/ Source: MOLECULAR PHYSICS, MAY 28 2020 br/ Document Type: Article; Early Access
Localized Molecular Orbital-Based Embedding Scheme for Correlated Methods
Title: Localized Molecular Orbital-Based Embedding Scheme for Correlated Methods br/ Author(s): Macetti, Giovanni; Wieduwilt, Erna K.; Assfeld, Xavier; et al. br/ Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16 (6): 3578-3596 JUN 9 2020 br/ Document Type: Article
Enhanced sampling and free energy calculations for protein simulations
Title: Enhanced sampling and free energy calculations for protein simulations br/ Author(s): Liao, Qinghua br/ Source: COMPUTATIONAL APPROACHES FOR UNDERSTANDING DYNAMICAL SYSTEMS: PROTEIN FOLDING AND ASSEMBLY, 170: 177-213 2020 br/ Document Type: Review; Book Chapter
Pairwise-additive and polarizable atomistic force fields for molecular dynamics simulations of proteins
Title: Pairwise-additive and polarizable atomistic force fields for molecular dynamics simulations of proteins br/ Author(s): Lemkul, Justin A. br/ Source: COMPUTATIONAL APPROACHES FOR UNDERSTANDING DYNAMICAL SYSTEMS: PROTEIN FOLDING AND ASSEMBLY, 170: 1-71 2020 br/ Document Type: Review; Book Chapter
Calculating nuclear magnetic resonance chemical shifts in solvated systems
Title: Calculating nuclear magnetic resonance chemical shifts in solvated systems br/ Author(s): Casabianca, Leah B. br/ Source: MAGNETIC RESONANCE IN CHEMISTRY, 58 (7): 611-624 JUL 2020 br/ Document Type: Review
Free energy level correction by Monte Carlo resampling with weighted histogram analysis method(dagger)
Title: Free energy level correction by Monte Carlo resampling with weighted histogram analysis method(dagger) br/ Author(s): Chung, Seyoung; Choi, Sun Mi; Lee, Wook; et al. br/ Source: CHINESE JOURNAL OF CHEMICAL PHYSICS, 33 (2): 183-195 APR 2020 br/ Document Type: Article; Proceedings Paper
Biomolecular Simulation: a Perspective from High Performance Computing
Title: Biomolecular Simulation: a Perspective from High Performance Computing br/ Author(s): Bolnykh, Viacheslav; Rothlisberger, Ursula; Carloni, Paolo br/ Source: ISRAEL JOURNAL OF CHEMISTRY, MAY 25 2020 br/ Document Type: Review; Early Access
Nuclear magnetic shielding of molecule in solution based on reference interaction site model self-consistent field with spatial electron density distribution
Title: Nuclear magnetic shielding of molecule in solution based on reference interaction site model self-consistent field with spatial electron density distribution br/ Author(s): Imamura, Kosuke; Yamazaki, Takeshi; Yokogawa, Daisuke; et al. br/ Source: JOURNAL OF CHEMICAL PHYSICS, 152 (19): MAY 21 2020 br/ Document Type: Article
Determination of the ionization energy and the electron affinity of organic molecular crystals from first-principles: dependence on the molecular orientation at the surface
Title: Determination of the ionization energy and the electron affinity of organic molecular crystals from first-principles: dependence on the molecular orientation at the surface br/ Author(s): Yanagisawa, Susumu br/ Source: JAPANESE JOURNAL OF APPLIED PHYSICS, 59 (3): MAR 1 2020 br/ Document Type: Article
Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase
Title: Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase br/ Author(s): Mehmood, Rimsha; Kulik, Heather J. br/ Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16 (5): 3121-3134 MAY 12 2020 br/ Document Type: Article
Toward the Atomic Scale Simulation of Intricate Acidic Aluminosilicate Catalysts
Title: Toward the Atomic Scale Simulation of Intricate Acidic Aluminosilicate Catalysts br/ Author(s): Chizallet, Celine br/ Source: ACS CATALYSIS, 10 (10): 5579-5601 MAY 15 2020 br/ Document Type: Article
Co3+ and Ir3+ in pure liquid ammonia: Structure and dynamics from ab initio quantum mechanical charge field molecular dynamics
Title: Co3+ and Ir3+ in pure liquid ammonia: Structure and dynamics from ab initio quantum mechanical charge field molecular dynamics br/ Author(s): Saputri, Wahyu Dita; Sulaiman, Salsabila Syani; Sari, Fauzi Ristika; et al. br/ Source: JOURNAL OF MOLECULAR LIQUIDS, 306: MAY 15 2020 br/ Document Type: Article
Effect of Substituents in Hydrolyzed Cephalosporins on Intramolecular O-H center dot center dot center dot N Bond
Title: Effect of Substituents in Hydrolyzed Cephalosporins on Intramolecular O-H center dot center dot center dot N Bond br/ Author(s): Levina, E. O.; Khrenova, M. G.; Tsirelson, V. G. br/ Source: RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 94 (5): 925-932 MAY 2020 br/ Document Type: Article; Proceedings Paper
Modeling the Tautomeric Equilibrium and Absorption Spectrum of 4,5-Dimethyl-2-(2'-hydroxyphenyl)imidazole
Title: Modeling the Tautomeric Equilibrium and Absorption Spectrum of 4,5-Dimethyl-2-(2'-hydroxyphenyl)imidazole br/ Author(s): Kapusta, D. P.; Kulakova, A. M.; Khrenova, M. G. br/ Source: RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 94 (5): 945-950 MAY 2020 br/ Document Type: Article; Proceedings Paper
Theoretical Vibrational Spectra of Reaction Intermediates in the Active Site of Guanosine Triphosphate Binding Proteins
Title: Theoretical Vibrational Spectra of Reaction Intermediates in the Active Site of Guanosine Triphosphate Binding Proteins br/ Author(s): Grigorenko, B. L.; Nemukhin, A. V. br/ Source: RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 94 (5): 914-918 MAY 2020 br/ Document Type: Article; Proceedings Paper
e(T) 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods
Title: e(T) 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods br/ Author(s): Folkestad, Sarai D.; Kjonstad, Eirik F.; Myhre, Rolf H.; et al. br/ Source: JOURNAL OF CHEMICAL PHYSICS, 152 (18): MAY 14 2020 br/ Document Type: Article
Computational Study on the Charge Transport and Optical Spectra of Anthracene Derivatives in Aggregates
Title: Computational Study on the Charge Transport and Optical Spectra of Anthracene Derivatives in Aggregates br/ Author(s): Sun, Yajing; Geng, Hua; Peng, Qian; et al. br/ Source: CHEMPHYSCHEM, 21 (9): 952-957 MAY 5 2020 br/ Document Type: Article
Developing an effective polarizable bond method for small molecules with application to optimized molecular docking
Title: Developing an effective polarizable bond method for small molecules with application to optimized molecular docking br/ Author(s): Duan, Guanfu; Ji, Changge; Zhang, John Z. H. br/ Source: RSC ADVANCES, 10 (26): 15530-15540 APR 19 2020 br/ Document Type: Article
Computational Study on the Charge Transport and Optical Spectra of Anthracene Derivatives in Aggregates
Title: Computational Study on the Charge Transport and Optical Spectra of Anthracene Derivatives in Aggregates br/ Author(s): Sun, Yajing; Geng, Hua; Peng, Qian; et al. br/ Source: CHEMPHYSCHEM, 21 (9): 952-957 MAY 5 2020 br/ Document Type: Article
Polarisable force fields: what do they add in biomolecular simulations?
Title: Polarisable force fields: what do they add in biomolecular simulations? br/ Author(s): Inakollu, V. S. Sandeep; Geerke, Daan P.; Rowley, Christopher N.; et al. br/ Source: CURRENT OPINION IN STRUCTURAL BIOLOGY, 61: 182-190 APR 2020 br/ Document Type: Review
Observe while it happens: catching photoactive proteins in the act with non-adiabatic molecular dynamics simulations
Title: Observe while it happens: catching photoactive proteins in the act with non-adiabatic molecular dynamics simulations br/ Author(s): Groenhof, Gerrit; Modi, Vaibhav; Morozov, Dmitry br/ Source: CURRENT OPINION IN STRUCTURAL BIOLOGY, 61: 106-112 APR 2020 br/ Document Type: Review
Robust, Accurate, and Efficient: Quantum Embedding Using the Huzinaga Level-Shift Projection Operator for Complex Systems
Title: Robust, Accurate, and Efficient: Quantum Embedding Using the Huzinaga Level-Shift Projection Operator for Complex Systems br/ Author(s): Graham, Daniel S.; Wen, Xuelan; Chulhai, Dhabih, V; et al. br/ Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16 (4): 2284-2295 APR 14 2020 br/ Document Type: Article
Quantum mechanics meets scaling theory near the critical point
Title: Quantum mechanics meets scaling theory near the critical point br/ Author(s): Bistafa, Carlos; Ramos, Tarcius N.; Coutinho, Kaline; et al. br/ Source: THEORETICAL CHEMISTRY ACCOUNTS, 139 (4): APR 9 2020 br/ Document Type: Article
Assessment of the Cruzain Cysteine Protease Reversible and Irreversible Covalent Inhibition Mechanism
Title: Assessment of the Cruzain Cysteine Protease Reversible and Irreversible Covalent Inhibition Mechanism br/ Author(s): Silva, Jose Rogerio A.; Cianni, Lorenzo; Araujo, Deborah; et al. br/ Source: JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60 (3): 1666-1677 MAR 23 2020 br/ Document Type: Article
Hybrid Solvation Model with First Solvation Shell for Calculation of Solvation Free Energy
Title: Hybrid Solvation Model with First Solvation Shell for Calculation of Solvation Free Energy br/ Author(s): Xin, Xin; Niu, Xiao; Liu, Wanqi; et al. br/ Source: CHEMPHYSCHEM, 21 (8): 762-769 APR 20 2020 br/ Document Type: Article
On fractional charge in molecules and materials
Title: On fractional charge in molecules and materials br/ Author(s): Su, Haibin br/ Source: THEORETICAL CHEMISTRY ACCOUNTS, 139 (4): APR 17 2020 br/ Document Type: Article
Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes
Title: Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes br/ Author(s): Giovannini, Tommaso; Riso, Rosario Roberto; Ambrosetti, Matteo; et al. br/ Source: JOURNAL OF CHEMICAL PHYSICS, 151 (17): NOV 7 2019 br/ Document Type: Article
MiMiC: Multiscale Modeling in Computational Chemistry
Title: MiMiC: Multiscale Modeling in Computational Chemistry br/ Author(s): Bolnykh, Viacheslav; Olsen, Jogvan Magnus Haugaard; Meloni, Simone; et al. br/ Source: FRONTIERS IN MOLECULAR BIOSCIENCES, 7: MAR 20 2020 br/ Document Type: Article
Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes
Title: Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes br/ Author(s): Giovannini, Tommaso; Riso, Rosario Roberto; Ambrosetti, Matteo; et al. br/ Source: JOURNAL OF CHEMICAL PHYSICS, 151 (17): NOV 7 2019 br/ Document Type: Article
Low-dimensional projection approach for efficient sampling of molecular recognition and polymer aggregation
Title: Low-dimensional projection approach for efficient sampling of molecular recognition and polymer aggregation br/ Author(s): Nakata, Hiroya; Choi, Cheol Ho br/ Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22 (13): 6953-6963 APR 7 2020 br/ Document Type: Article
Molecular orbitals of delocalized electron clouds in neuronal domains
Title: Molecular orbitals of delocalized electron clouds in neuronal domains br/ Author(s): Poznanski, Roman R.; Cacha, Lleuvelyn A.; Latif, Ahmad Z. A.; et al. br/ Source: BIOSYSTEMS, 183: SEP 2019 br/ Document Type: Article
Nuclear quantum effects in enzymatic reactions: simulation of the kinetic isotope effect of phenylethylamine oxidation catalyzed by monoamine oxidase A
Title: Nuclear quantum effects in enzymatic reactions: simulation of the kinetic isotope effect of phenylethylamine oxidation catalyzed by monoamine oxidase A br/ Author(s): Prah, Alja; Ogrin, Peter; Mavri, Janez; et al. br/ Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22 (13): 6838-6847 APR 7 2020 br/ Document Type: Article
Quantum Chemical and QM/MM Models in Biochemistry
Title: Quantum Chemical and QM/MM Models in Biochemistry br/ Author(s): Saura, Patricia; Ropke, Michael; Gamiz-Hernandez, Ana P.; et al. br/ Source: BIOMOLECULAR SIMULATIONS: METHODS AND PROTOCOLS, 2022: 75-104 2019 br/ Document Type: Article; Book Chapter
Evaluating QM/MM Free Energy Surfaces for Ranking Cysteine Protease Covalent Inhibitors
Title: Evaluating QM/MM Free Energy Surfaces for Ranking Cysteine Protease Covalent Inhibitors br/ Author(s): da Costa, Clauber H. S.; Bonatto, Vinicius; dos Santos, Alberto M.; et al. br/ Source: JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60 (2): 880-889 FEB 2020 br/ Document Type: Article
Quantum Chemical and QM/MM Models in Biochemistry
Title: Quantum Chemical and QM/MM Models in Biochemistry br/ Author(s): Saura, Patricia; Ropke, Michael; Gamiz-Hernandez, Ana P.; et al. br/ Source: BIOMOLECULAR SIMULATIONS: METHODS AND PROTOCOLS, 2022: 75-104 2019 br/ Document Type: Article; Book Chapter
fragHAR: towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteins
Title: fragHAR: towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteins br/ Author(s): Bergmann, Justin; Davidson, Max; Oksanen, Esko; et al. br/ Source: IUCRJ, 7: 158-165 MAR 2020 br/ Document Type: Article
Fracture behavior of the carbon nanotube/carbon fiber/polymer multiscale composites under bending test - A stochastic finite element method
Title: Fracture behavior of the carbon nanotube/carbon fiber/polymer multiscale composites under bending test - A stochastic finite element method br/ Author(s): Ahmadi, M.; Ansari, R.; Rouhi, S. br/ Source: MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 26 (13): 1169-1177 JUL 3 2019 br/ Document Type: Article
Teaching Enzyme Catalysis Using Interactive Molecular Dynamics in Virtual Reality
Title: Teaching Enzyme Catalysis Using Interactive Molecular Dynamics in Virtual Reality br/ Author(s): Bennie, Simon J.; Ranaghan, Kara E.; Deeks, Helen; et al. br/ Source: JOURNAL OF CHEMICAL EDUCATION, 96 (11): 2488-2496 NOV 2019 br/ Document Type: Article
The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges
Title: The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges br/ Author(s): Baiardi, Alberto; Reiher, Markus br/ Source: JOURNAL OF CHEMICAL PHYSICS, 152 (4): JAN 31 2020 br/ Document Type: Article
Convergence acceleration for the multilevel Hartree-Fock model
Title: Convergence acceleration for the multilevel Hartree-Fock model br/ Author(s): Hoyvik, Ida-Marie br/ Source: MOLECULAR PHYSICS, 118 (4): FEB 16 2020 br/ Document Type: Article
Revealing electronic features governing hydrolysis of cephalosporins in the active site of the L1 metallo-beta-lactamase
Title: Revealing electronic features governing hydrolysis of cephalosporins in the active site of the L1 metallo-beta-lactamase br/ Author(s): Levina, Elena O.; Khrenova, Maria G.; Astakhov, Andrey A.; et al. br/ Source: RSC ADVANCES, 10 (15): 8664-8676 MAR 1 2020 br/ Document Type: Article