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Aromatic-aromatic interactions: free energy profiles for the benzene dimer in water, chloroform, and liquid benzene

https://doi.org/10.1021/ja00168a022
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Accelerating molecular monte carlo simulations using distance and orientation‐dependent energy tables: Tuning from atomistic accuracy to smoothed “coarse‐grained” models
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An automated approach for the parameterization of accurate intermolecular force‐fields: Pyridine as a case study
inferred← citeshttps://doi.org/10.1002/jcc.22944openalex-snapshot
Importance of electrostatic polarizability in calculating cysteine acidity constants and copper(I) binding energy of Bacillus subtilis CopZ
inferred← citeshttps://doi.org/10.1002/jcc.23063openalex-snapshot
Binding energies of five molecular pincers calculated by explicit and implicit solvent models
inferred← citeshttps://doi.org/10.1002/jcc.24201openalex-snapshot
Low‐energy structures of benzene clusters with a novel accurate potential surface
inferred← citeshttps://doi.org/10.1002/jcc.25349openalex-snapshot
Size‐guided multi‐seed heuristic method for geometry optimization of clusters: Application to benzene clusters
inferred← citeshttps://doi.org/10.1002/jcc.540130409openalex-snapshot
Relative log P and solution structure for small organic solutes in the chloroform/water system using monte carlo methods
inferred← citeshttps://doi.org/10.1002/jcc.540130714openalex-snapshot
Validation of the general purpose QUANTA ®3.2/CHARMm® force field
inferred← citeshttps://doi.org/10.1002/jcc.540140207openalex-snapshot
Monte Carlo simulations of the hydration of substituted benzenes with OPLS potential functions
inferred← citeshttps://doi.org/10.1002/jcc.540140208openalex-snapshot
Monte Carlo simulations of pure liquid substituted benzenes with OPLS potential functions
inferred← citeshttps://doi.org/10.1002/jcc.540140616openalex-snapshot
Calculation of hydrophobic interactions from molecular dynamics, surface areas, and experimental hydrocarbon solubilities
inferred← citeshttps://doi.org/10.1002/jcc.540141013openalex-snapshot
Accuracy of free energies of hydration for organic molecules from 6‐31g*‐derived partial charges
inferred← citeshttps://doi.org/10.1002/jcc.70136openalex-snapshot
Non‐Covalent Molecular Interaction Rules to Define Internal Dimer Coordinates for Quantum Mechanical Potential Energy Scans
inferred← citeshttps://doi.org/10.1002/jhet.5570310101openalex-snapshot
Recognition by a new chiral dimethyl‐substituted phenanthrolino‐18‐crown‐6 diester ligand of the enantiomers of various organic ammonium perchlorates
inferred← citeshttps://doi.org/10.1002/jlac.199719970310openalex-snapshot
Synthesis of Sterically Rigid Macrocycles by The Use of Pressure‐Induced Repetitive Diels–Alder Reactions
inferred← citeshttps://doi.org/10.1002/jlac.199719970821openalex-snapshot
Interaction Between Benzene and Naphthalenophane: In the Gas Phase and the Crystalline Lattice
inferred← citeshttps://doi.org/10.1002/jlac.199719971210openalex-snapshot
Molecular Meccano, 27. A Template‐directed Synthesis of a Molecular Trefoil Knot
inferred← citeshttps://doi.org/10.1002/jmr.1003openalex-snapshot
Thermodynamic and structural analysis of interactions between peptide ligands and SEB
inferred← citeshttps://doi.org/10.1002/marc.200900387openalex-snapshot
Covalently Scaffolded Inter‐π‐System Orientations in π‐Conjugated Polymers and Small Molecule Models
inferred← citeshttps://doi.org/10.1002/poc.1960openalex-snapshot
Solvent‐dependent ground‐state distributions in a donor–acceptor redox‐active bistable [2]catenane
inferred← citeshttps://doi.org/10.1002/poc.477openalex-snapshot
Molecular tweezers as synthetic receptors: the effect of pressure and temperature on the formation of host–guest complexes
inferred← citeshttps://doi.org/10.1002/poc.610060802openalex-snapshot
Structural study on 1‐phenyl‐ and 1‐(2‐naphthyl)‐8‐tropylionaphthalene hexafluoroantimonates
inferred← citeshttps://doi.org/10.1002/poc.610071212openalex-snapshot
Distinguishability of liquid environments in the presence of brownian noise
inferred← citeshttps://doi.org/10.1002/pro.5560021218openalex-snapshot
Probing weakly polar interactions in cytochrome c
inferred← citeshttps://doi.org/10.1002/pro.5560040923openalex-snapshot
A preference-based free-energy parameterization of enzyme-inhibitor binding. Applications to HIV-1-protease inhibitor design
inferred← citeshttps://doi.org/10.1002/pro.5560041026openalex-snapshot
Molecular modeling studies of HIV‐1 reverse transcriptase nonnucleoside inhibitors: Total energy of complexation as a predictor of drug placement and activity
inferred← citeshttps://doi.org/10.1002/pssb.201248460openalex-snapshot
MOF‐FF – A flexible first‐principles derived force field for metal‐organic frameworks
inferred← citeshttps://doi.org/10.1002/pssb.201552320openalex-snapshot
Shear modulus and Poisson's ratio of single‐walled carbon nanotubes: Numerical evaluation
inferred← citeshttps://doi.org/10.1002/qua.10114openalex-snapshot
Mg(H2O)62+–π(cytosine) interactions in a DNA dodecamer*
inferred← citeshttps://doi.org/10.1002/qua.10688openalex-snapshot
Electronic polarization of 1H‐benzotriazole in water: Ground and first excited‐state dipole moments
inferred← citeshttps://doi.org/10.1002/qua.20967openalex-snapshot
Theoretical electronic spectra of 2‐aminopurine in vapor and in water
inferred← citeshttps://doi.org/10.1002/qua.21253openalex-snapshot
Interplay of electrostatic and van der Waals forces in coronene dimer
inferred← citeshttps://doi.org/10.1002/smll.201906598openalex-snapshot
Effects of Nanoparticle Electrostatics and Protein–Protein Interactions on Corona Formation: Conformation and Hydrodynamics
inferred← citeshttps://doi.org/10.1002/smll.202310175openalex-snapshot
Covalently‐Bonded Laminar Assembly of Van der Waals Semiconductors with Polymers: Toward High‐Performance Flexible Devices
inferred← citeshttps://doi.org/10.1002/zaac.200500080openalex-snapshot
Synthese, Kristallstruktur und magnetisches Verhalten von Gd(CF2HCOO)3(phen)
inferred← citeshttps://doi.org/10.1002/zaac.201600080openalex-snapshot
Synthesis, Crystal Structure, and Hydrogen Bonding of μ‐Hydroxo‐μ‐peroxo‐bis[bis(ethylenediamine)cobalt(III)] Squarate
inferred← citeshttps://doi.org/10.1006/bioo.1997.1064openalex-snapshot
Sulfur–Aromatic Interactions: A Computational Study of the Dimethyl Sulfide–Benzene Complex
inferred← citeshttps://doi.org/10.1006/jmbi.1997.1103openalex-snapshot
Thermodynamics of a reverse turn motif. Solvent effects and side-chain packing
inferred← citeshttps://doi.org/10.1006/jmbi.1997.1173openalex-snapshot
Consideration of the pH-dependent inhibition of dihydrofolate reductase by methotrexate 1 1Edited by B. Honig
inferred← citeshttps://doi.org/10.1006/jmbi.1997.1246openalex-snapshot
Kinetics of peptide folding: computer simulations of SYPFDV and peptide variants in water 1 1Edited by G. von Heijne
inferred← citeshttps://doi.org/10.1006/jssc.2000.8693openalex-snapshot
A Neutral “Molecular Railroad” Coordination Polymer That Incorporates Polycyclic Aromatic Molecules: Synthesis and Single-Crystal X-Ray Structure of [Co(4,4′bipyridine)2.5(NO3)2]·2Phenanthrene
inferred← citeshttps://doi.org/10.1007/0-306-47718-1_7openalex-snapshot
Rhodium Diphosphine Hydroformylation
inferred← citeshttps://doi.org/10.1007/3-540-56746-1_7openalex-snapshot
Fragmentations by photoinduced electron transfer. Fundamentals and practical aspects
inferred← citeshttps://doi.org/10.1007/3-540-60174-0_6openalex-snapshot
Recent progress in the simulation of classical fluids
inferred← citeshttps://doi.org/10.1007/978-1-4020-2337-8_2openalex-snapshot
Crystalline dipeptides: their molecular recognition to be useful to enantiomer separation
inferred← citeshttps://doi.org/10.1007/978-1-4020-2384-2_23openalex-snapshot
Computer Simulation of Mesogens with AB Initio Interaction Potentials
inferred← citeshttps://doi.org/10.1007/978-1-4020-4853-1_4openalex-snapshot
Weak to Strong Hydrogen Bonds
inferred← citeshttps://doi.org/10.1007/978-3-319-31759-5_8openalex-snapshot
Analyzing Interaction Energy of Polycyclic Aromatic Hydrocarbons (PAH) Dimers
inferred← citeshttps://doi.org/10.1007/978-3-540-38448-9_13openalex-snapshot
Applications of Free Energy Calculations to Chemistry and Biology
inferred← citeshttps://doi.org/10.1007/978-3-662-02855-1_6openalex-snapshot
Recent Progress in the Simulation of Classical Fluids
inferred← citeshttps://doi.org/10.1007/978-4-431-54129-5_5openalex-snapshot
π-Stacking on Density Functional Theory: A Review
inferred← citeshttps://doi.org/10.1007/978-90-481-2368-1_2openalex-snapshot
Complementarity of Hydrophobic/Hydrophilic Properties In Protein—Ligand Complexes: A New Tool to Improve Docking Results
inferred← citeshttps://doi.org/10.1007/978-94-007-4923-8_2openalex-snapshot
System-Specific Scoring Functions: Application to Guanine-Containing Ligands and Thrombin
inferred← citeshttps://doi.org/10.1007/978-94-009-0317-3_17openalex-snapshot
Diffraction Studies of Supramolecular Compounds
inferred← citeshttps://doi.org/10.1007/978-94-009-1692-0_20openalex-snapshot
Structural Models of Biological Significance from Supramolecular Systems
inferred← citeshttps://doi.org/10.1007/978-94-011-1058-7_11openalex-snapshot
Modeling Interactions with Benzene: Aryl-Aryl, Cation-π, and Chaotrope-π
inferred← citeshttps://doi.org/10.1007/978-94-011-1058-7_15openalex-snapshot
Structural and Dynamic Features of Molecular Clips Derived from Diphenylglycoluril
inferred← citeshttps://doi.org/10.1007/978-94-011-1058-7_24openalex-snapshot
A Simple Approach to Modelling Supramolecular Complexes and Mechanically-Interlocked Molecules
inferred← citeshttps://doi.org/10.1007/978-94-011-2492-8_25openalex-snapshot
Structure and Binding for Cyclophane-Arene Complexes in Water From Monte Carlo Simulations
inferred← citeshttps://doi.org/10.1007/978-94-011-4505-3_18openalex-snapshot
Rational Design of Polar Solids
inferred← citeshttps://doi.org/10.1007/978-94-011-5284-6_9openalex-snapshot
Supramolecular Synthesis of Organic and Metal-Organic Laminates with Affinity for Aromatic Guests: Hydrophobic Clay Mimics
inferred← citeshttps://doi.org/10.1007/978-94-011-5288-4_6openalex-snapshot
Supramolecular Complexation of Fullerenes and 1,2-Dicarbadodeca-Borane(12)
inferred← citeshttps://doi.org/10.1007/978-94-011-5484-0_2openalex-snapshot
Approaches to Protein-Ligand Binding from Computer Simulations
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