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Computer-Aided Molecular Design
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/anie.198607673openalex-snapshot
Protein Crystallography and Computer Graphics—toward Rational Drug Design
inferredcites →https://doi.org/10.1002/anie.198704031openalex-snapshot
Computer‐Assisted Molecular Design (CAMD)—An Overview
inferredcites →https://doi.org/10.1002/bip.360230807openalex-snapshot
A consistent empirical potential for water–protein interactions
inferredcites →https://doi.org/10.1002/bip.360270207openalex-snapshot
Simulation of the diffusion‐controlled reaction between superoxide and superoxide dismutase. II. Detailed models
inferredcites →https://doi.org/10.1002/jcc.540020311openalex-snapshot
AMBER : Assisted model building with energy refinement. A general program for modeling molecules and their interactions
inferredcites →https://doi.org/10.1002/prot.340010109openalex-snapshot
Focusing of electric fields in the active site of Cu‐Zn superoxide dismutase: Effects of ionic strength and amino‐acid modification
inferredcites →https://doi.org/10.1016/0022-2836(82)90174-7openalex-snapshot
Determination and analysis of the 2 Å structure of copper, zinc superoxide dismutase
inferredcites →https://doi.org/10.1016/0022-2836(82)90505-8openalex-snapshot
Calculation of the electric potential in the active site cleft due to α-helix dipoles
inferredcites →https://doi.org/10.1016/0097-8485(84)85020-2openalex-snapshot
Ligand-receptor interactions
inferredcites →https://doi.org/10.1016/s0021-9258(18)33779-7openalex-snapshot
Electrostatic interactions in the reaction mechanism of bovine erythrocyte superoxide dismutase.
inferredcites →https://doi.org/10.1016/s0021-9258(19)46960-3openalex-snapshot
Definitaion of cytochrome c binding domains by chemical modification. Reaction of carboxydinitrophenyl- and trinitrophenyl-cytochromes c with baker's yeast cytochrome c peroxidase.
inferredcites →https://doi.org/10.1016/s0022-2836(75)80005-2openalex-snapshot
The refined crystal structure of bovine β-trypsin at 1·8 Å resolution
inferredcites →https://doi.org/10.1021/bi00385a043openalex-snapshot
Electrostatic control of the rate-determining step of the copper, zinc, superoxide dismutase catalytic reaction
inferredcites →https://doi.org/10.1021/cr00077a009openalex-snapshot
Diffusion effects on rapid bimolecular chemical reactions
inferredcites →https://doi.org/10.1021/j100253a006openalex-snapshot
Dynamics of substrate binding to copper zinc superoxide dismutase
inferredcites →https://doi.org/10.1021/j100283a017openalex-snapshot
Thermodynamics of ionic solvation: Monte Carlo simulations of aqueous chloride and bromide ions
inferredcites →https://doi.org/10.1021/j100296a048openalex-snapshot
Simple intramolecular model potentials for water
inferredcites →https://doi.org/10.1021/j100307a036openalex-snapshot
Electrostatic effects in the Brownian dynamics of association and orientation of heme proteins
inferredcites →https://doi.org/10.1021/j100408a015openalex-snapshot
Diffusional dynamics of ligand-receptor association
inferredcites →https://doi.org/10.1021/j150669a019openalex-snapshot
Diffusion-controlled reactions between a spherical target and dumbbell dimer by Brownian dynamics simulation
inferredcites →https://doi.org/10.1021/ja00240a001openalex-snapshot
An approach to the application of free energy perturbation methods using molecular dynamics: applications to the transformations of methanol .fwdarw. ethane, oxonium .fwdarw. ammonium, glycine .fwdarw. alanine, and alanine .fwdarw. phenylalanine in aqueous solution and to H3O+(H2O)3 .fwdarw.…
inferredcites →https://doi.org/10.1021/ja00273a048openalex-snapshot
Dynamics and design of enzymes and inhibitors
inferredcites →https://doi.org/10.1021/ja00311a112openalex-snapshot
Hydration of chloride and bromide anions: determination of relative free energy by computer simulation
inferredcites →https://doi.org/10.1021/ja00449a051openalex-snapshot
Electronic effects in the interaction of para-substituted benzamidines with trypsin: the involvement of the .pi.-electronic density at the central atom of the substituent in binding
inferredcites →https://doi.org/10.1038/306287a0openalex-snapshot
Electrostatic recognition between superoxide and copper, zinc superoxide dismutase
inferredcites →https://doi.org/10.1039/dc9878300213openalex-snapshot
Trajectory simulation studies of diffusion-controlled reactions
inferredcites →https://doi.org/10.1039/fs9821700055openalex-snapshot
Thermodynamics of cavity formation in water. A molecular dynamics study
inferredcites →https://doi.org/10.1063/1.436761openalex-snapshot
Brownian dynamics with hydrodynamic interactions
inferredcites →https://doi.org/10.1063/1.446900openalex-snapshot
Brownian dynamics simulation of diffusion-influenced bimolecular reactions
inferredcites →https://doi.org/10.1063/1.449208openalex-snapshot
Monte Carlo simulation of differences in free energies of hydration
inferredcites →https://doi.org/10.1063/1.449242openalex-snapshot
Extended Brownian dynamics of diffusion controlled reactions
inferredcites →https://doi.org/10.1063/1.450381openalex-snapshot
Optimization of Brownian dynamics methods for diffusion-influenced rate constant calculations
inferredcites →https://doi.org/10.1063/1.451846openalex-snapshot
Free energy of hydrophobic hydration: A molecular dynamics study of noble gases in water
inferredcites →https://doi.org/10.1063/1.452636openalex-snapshot
The influence of long-range force truncation on the thermodynamics of aqueous ionic solutions
inferredcites →https://doi.org/10.1073/pnas.83.11.3806openalex-snapshot
Toward computer-aided site-directed mutagenesis of enzymes.
inferredcites →https://doi.org/10.1073/pnas.83.4.833openalex-snapshot
Theoretical calculation of relative binding affinity in host-guest systems.
inferredcites →https://doi.org/10.1111/j.1749-6632.1986.tb20933.xopenalex-snapshot
Free Energy Simulationsa
inferredcites →https://doi.org/10.1126/science.227.4689.849openalex-snapshot
Supramolecular Chemistry: Receptors, Catalysts, and Carriers
inferredcites →https://doi.org/10.1126/science.3018924openalex-snapshot
The Site of Attachment in Human Rhinovirus 14 for Antiviral Agents That Inhibit Uncoating
inferredcites →https://doi.org/10.1126/science.3576184openalex-snapshot
Free Energy Calculations by Computer Simulation
inferredcites →https://doi.org/10.1126/science.3589666openalex-snapshot
Computer Simulations of the Diffusion of a Substrate to an Active Site of an Enzyme
inferredcites →https://doi.org/10.1126/science.3810157openalex-snapshot
Calculation of the Relative Change in Binding Free Energy of a Protein-Inhibitor Complex
inferredcites →https://doi.org/10.1126/science.3838593openalex-snapshot
Redesigning Trypsin: Alteration of Substrate Specificity
inferredcites →https://doi.org/10.1146/annurev.bb.14.060185.001023openalex-snapshot
Diffusion-Controlled Macromolecular Interactions
inferredcites →https://doi.org/10.1146/annurev.pc.34.100183.002425openalex-snapshot
Diffusion-Controlled Reactions
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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PAPQMD/AM1 Parametrization of the bonded term of aromatic biomolecules
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Ab initio study of bond stretching: Implications in force‐field parametrization for molecular mechanics and dynamics
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Acetylation of a heterocyclic enaminonitrile: Unambiguous structural assignment using NMR methods
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Contribution of the trifluoroacetyl group in the thermodynamics of antigen–antibody binding
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Ion permeation through the gramicidin channel: Atomically detailed modeling by the stochastic difference equation
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Polyproline II helix is the preferred conformation for unfolded polyalanine in water
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3‐Hydroxy‐3‐Methylglutaryl‐Coenzyme A Reductase: Molecular Modeling, Three‐Dimensional Structure‐Activity Relationships, Inhibitor Design
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MULTICASE 1. A Hierarchical Computer Automated Structure Evaluation Program
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Molecular Simulation and Modeling of the Structure and Properties of Polymer Nano-Particles
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Modeling of Macrocyclic Ligand Complexes
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Evaluating Protein Structure Prediction Models with Evolutionary Algorithms
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Using molecular electrostatic potential maps for similarity studies
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Identification of structural similarity of organic molecules
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Applications of Free Energy Calculations
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A Discussion of Various Computational Methods for Drug Design
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Similarity and Diversity in Chemical Design
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Free-Energy Computer Simulations for the Study of Proton Transfer in Solutions
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Two-, Three-, and Four-Dimensional Nuclear Magnetic Resonance Spectroscopy of Protein Pharmaceuticals
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Pharmacophore Hypotheses and Molecular Comparisons
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Molecular Graphics and Molecular Dynamics
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Computer simulation study of the binding of an antiviral agent to a sensitive and a resistant human rhinovirus
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[22] Diffusion-controlled enzymatic reactions
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CH2+ transfer to pyridine nucleophiles: a means of producing α-distonic ions
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Template-host interaction and template design
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Genetic Algorithms in Computer-Aided Molecular Design
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A Neural Structure-Odor Threshold Model for Chemicals of Environmental and Industrial Concern
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Adaptive Resonance Theory Based Neural Networks Explored for Pattern Recognition Analysis of QSAR data
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Inhibitory mechanisms and binding site location for serotonin selective reuptake inhibitors on nicotinic acetylcholine receptors
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Identification and optimization of novel 1,3,4-oxadiazole EP1 receptor antagonists
inferred← citeshttps://doi.org/10.1016/j.ces.2013.12.025openalex-snapshot
On the optimal design of gas-expanded liquids based on process performance
inferred← citeshttps://doi.org/10.1016/j.ces.2016.05.025openalex-snapshot
A COSMO-based approach to computer-aided mixture design
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Systems-Based Design of Bi-Ligand Inhibitors of Oxidoreductases
inferred← citeshttps://doi.org/10.1016/j.cis.2025.103492openalex-snapshot
A comprehensive review and trends in lubrication modelling
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Pyrazoloquinazolines: Synthetic strategies and bioactivities
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Transfer learning-enabled density prediction model for energetic molecule screening
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Monte Carlo bicanonical ensemble simulation for sodium cation hydration free energy in liquid water
inferred← citeshttps://doi.org/10.1016/j.geoderma.2004.05.012openalex-snapshot
Functional diversity of soil microbial community, rock phosphate dissolution and growth of Acacia seyal as influenced by grass-, litter- and soil-feeding termite nest structure amendments
inferred← citeshttps://doi.org/10.1016/j.hal.2003.08.005openalex-snapshot
Literature review of Florida red tide: implications for human health effects
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.115816openalex-snapshot
Gelation of waxy crude oil system with ethylene-vinyl acetate on solid surface: A molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.molstruc.2007.11.040openalex-snapshot
Analysis of weak interactions involving organic fluorine: Insights from packing features in substituted 4-keto-tetrahydroindoles
inferred← citeshttps://doi.org/10.1016/j.neuropharm.2005.08.009openalex-snapshot
The substituted aspartate analogue l-β-threo-benzyl-aspartate preferentially inhibits the neuronal excitatory amino acid transporter EAAT3
inferred← citeshttps://doi.org/10.1016/j.sbi.2009.12.004openalex-snapshot
Large conformational changes in proteins: signaling and other functions
inferred← citeshttps://doi.org/10.1016/j.scp.2022.100743openalex-snapshot
Computational chemistry and green chemistry: Familiarizing chemistry students with the modes and benefits of promising synergies
inferred← citeshttps://doi.org/10.1016/j.seppur.2025.132361openalex-snapshot
Message passing neural network-based contribution analysis towards CO2 solubility prediction in ionic liquids
inferred← citeshttps://doi.org/10.1016/j.str.2017.03.001openalex-snapshot
A Self-Assisting Protein Folding Model for Teaching Structural Molecular Biology
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Benchmarking methods and data sets for ligand enrichment assessment in virtual screening
inferred← citeshttps://doi.org/10.1016/j.yrtph.2010.03.010openalex-snapshot
In silico approaches to predicting cancer potency for risk assessment of genotoxic impurities in drug substances
inferred← citeshttps://doi.org/10.1016/s0006-3495(04)74263-0openalex-snapshot
Finite Element Solution of the Steady-State Smoluchowski Equation for Rate Constant Calculations
inferred← citeshttps://doi.org/10.1016/s0006-3495(94)80502-8openalex-snapshot
Simulation of integrin-cytoskeletal interactions in migrating fibroblasts
inferred← citeshttps://doi.org/10.1016/s0009-2614(96)01198-0openalex-snapshot
Parameterization and efficient implementation of a solvent model for linear-scaling semiempirical quantum mechanical calculations of biological macromolecules
inferred← citeshttps://doi.org/10.1016/s0009-2797(97)00047-1openalex-snapshot
A comparative QSAR analysis of acetylcholinesterase inhibitors currently studied for the treatment of Alzheimer's disease
inferred← citeshttps://doi.org/10.1016/s0010-938x(02)00051-3openalex-snapshot
Computer simulation of the corrosion inhibition of copper in acidic solution by alkyl esters of 5-carboxybenzotriazole
inferred← citeshttps://doi.org/10.1016/s0022-2860(98)00669-3openalex-snapshot
Hydrogen bonding. Part 69. Inter- and intramolecular hydrogen bonding effects on the structure, solubility, and reactivity of 4,5-dicarboxyimidazoles
inferred← citeshttps://doi.org/10.1016/s0022-5193(89)80236-xopenalex-snapshot
Knowledge-based predictions of binding constants for engineered enzymes
inferred← citeshttps://doi.org/10.1016/s0026-895x(25)10817-1openalex-snapshot
Netropsin binding to poly[d(IC)].poly[IC)] and poly[d(GC].poly[d(GC)]: a computer simulation.
inferred← citeshttps://doi.org/10.1016/s0032-3861(05)80028-xopenalex-snapshot
A molecular mechanics and crystal packing study of the effects of fluorine content in poly(vinylidene fluoride) and vinylidene fluoride-trifluoroethylene copolymers
inferred← citeshttps://doi.org/10.1016/s0040-4020(01)86310-9openalex-snapshot
The exo-anomeric effect does not govern the conformation of some 2,2′-O-substituted α,α′-trehalose derivatives. Solid state and solution evidences.
inferred← citeshttps://doi.org/10.1016/s0040-4020(98)00587-0openalex-snapshot
Free energy perturbation studies on binding of the inhibitor 5,6-dihydrobenzo[h]cinnolin-3(2H)one-2-acetic acid and its methoxylated analogs to aldose reductase
inferred← citeshttps://doi.org/10.1016/s0065-2377(08)60213-6openalex-snapshot
Diffusion and Probability in Receptor Binding and Signaling
inferred← citeshttps://doi.org/10.1016/s0082-0784(96)80292-xopenalex-snapshot
A broader definition of symmetry number and its application to a kinetic model describing polyarene growth
inferred← citeshttps://doi.org/10.1016/s0097-8485(96)00008-3openalex-snapshot
Rendering of ray-traced images of molecular models on personal computers
inferred← citeshttps://doi.org/10.1016/s0163-7258(97)00098-3openalex-snapshot
Drug targeting via retrometabolic approaches
inferred← citeshttps://doi.org/10.1016/s0166-1280(00)00630-8openalex-snapshot
Partially relaxed ring closure conditions for geometrical algorithm to search the conformational space for minimum energy conformations
inferred← citeshttps://doi.org/10.1016/s0167-2991(06)81404-7openalex-snapshot
Computational approaches in zeolite structural chemistry
inferred← citeshttps://doi.org/10.1016/s0167-8655(97)00162-1openalex-snapshot
A distance measure for molecular structures and its computing method
inferred← citeshttps://doi.org/10.1016/s0168-1699(03)00102-9openalex-snapshot
Modelling the flight activity of Apis mellifera at the hive entrance
inferred← citeshttps://doi.org/10.1016/s0223-5234(00)00167-7openalex-snapshot
Hydrophobicity: is LogPo/w more than the sum of its parts?
inferred← citeshttps://doi.org/10.1016/s0263-7855(89)80003-7openalex-snapshot
Electrostatic complementarity in molecular associations
inferred← citeshttps://doi.org/10.1016/s0263-7855(98)80001-5openalex-snapshot
3D molecular lipophilicity potential profiles: a new tool in molecular modeling
inferred← citeshttps://doi.org/10.1016/s0264-410x(99)00329-1openalex-snapshot
Predictive estimation of protein linear epitopes by using the program PEOPLE
inferred← citeshttps://doi.org/10.1016/s0385-5414(07)81097-5openalex-snapshot
Reaction of 3-Hydrazono-1,1,1-trifluoro-2-alkanones with Lawesson Reagent Accessing 6-Trifluoromethyl-3,6-dihydro-2H-[1,3,4]-thiadiazines
inferred← citeshttps://doi.org/10.1016/s0927-0256(98)00029-9openalex-snapshot
Linear-scaling quantum mechanical calculations of biological molecules: The divide-and-conquer approach
inferred← citeshttps://doi.org/10.1016/s0960-894x(01)81073-8openalex-snapshot
Azaheteroaromatic ethers as carbonyl bioisosteres. Synthesis and evaluation of a novel class of 5-HT3 receptor antagonists
inferred← citeshttps://doi.org/10.1016/s0960-894x(99)00324-8openalex-snapshot
Correlation of anti-HIV activity with structure: use of electrostatic potential and conformational analysis
inferred← citeshttps://doi.org/10.1016/s0968-0896(01)00408-4openalex-snapshot
Binding of 1-Benzopyran-4-one Derivatives to Aldose Reductase: A Free Energy Perturbation Study
inferred← citeshttps://doi.org/10.1016/s1010-6030(97)85299-9openalex-snapshot
Semi-empirical molecular orbital calculations on the interaction between singlet oxygen and amines: modeling charge transfer quenching
inferred← citeshttps://doi.org/10.1016/s1043-9471(05)80049-7openalex-snapshot
[19] Integrated methods for the construction of three-dimensional models and computational probing of structure-function relations in G protein-coupled receptors
inferred← citeshttps://doi.org/10.1016/s1359-6446(96)10045-3openalex-snapshot
Evolutionary and genetic methods in drug design
inferred← citeshttps://doi.org/10.1016/s1380-7323(98)80013-7openalex-snapshot
Atomistic modeling of enantioselection: Applications in chiral chromatography
inferred← citeshttps://doi.org/10.1016/s1380-7323(99)80055-7openalex-snapshot
Molecular dynamics of pectic substances
inferred← citeshttps://doi.org/10.1016/s1381-1169(96)00349-4openalex-snapshot
Modelling of structure, sorption, synthesis and reactivity in catalytic systems1Communication presented at the First Francqui Colloquium, Brussels, 19–20 February 1996.1
inferred← citeshttps://doi.org/10.1016/s1381-1169(96)00505-5openalex-snapshot
Designing templates for the synthesis of microporous solids using de novo molecular design methods
inferred← citeshttps://doi.org/10.1017/cbo9780511730412.003openalex-snapshot
Progress and issues for computationally guided lead discovery and optimization
inferred← citeshttps://doi.org/10.1021/ac061587oopenalex-snapshot
Structure-Selective Recognition by Voltammetry: Enantiomeric Determination of Amines Using Azophenolic Crowns in Aprotic Solvent
inferred← citeshttps://doi.org/10.1021/acs.accounts.7b00010openalex-snapshot
Ab Initio Reactive Computer Aided Molecular Design
inferred← citeshttps://doi.org/10.1021/acs.biochem.1c00395openalex-snapshot
Molecular Insights into Conformational Heterogeneity and Enhanced Structural Integrity of Helicobacter pylori DNA Binding Protein Hup at Low pH
inferred← citeshttps://doi.org/10.1021/acs.chemrev.3c00223openalex-snapshot
Computer-Aided Molecular Design of Ionic Liquids as Advanced Process Media: A Review from Fundamentals to Applications
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c01065openalex-snapshot
Improving Few- and Zero-Shot Reaction Template Prediction Using Modern Hopfield Networks
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.8b01763openalex-snapshot
Absolute Binding Free Energy Calculation and Design of a Subnanomolar Inhibitor of Phosphodiesterase-10
inferred← citeshttps://doi.org/10.1021/acs.jpcb.1c00869openalex-snapshot
Fast Prediction of Binding Affinities of the SARS-CoV-2 Spike Protein Mutant N501Y (UK Variant) with ACE2 and Miniprotein Drug Candidates
inferred← citeshttps://doi.org/10.1021/ar800236topenalex-snapshot
Efficient Drug Lead Discovery and Optimization
inferred← citeshttps://doi.org/10.1021/bk-1995-0592.ch002openalex-snapshot
Parallel Implementation of the Electronic Structure Code GAMESS
inferred← citeshttps://doi.org/10.1021/cr990052aopenalex-snapshot
Theoretical Methods for the Description of the Solvent Effect in Biomolecular Systems
inferred← citeshttps://doi.org/10.1021/cs501688yopenalex-snapshot
Mechanistic Insights on Cooperative Catalysis through Computational Quantum Chemical Methods
inferred← citeshttps://doi.org/10.1021/ct400104xopenalex-snapshot
Accurate Calculation of Mutational Effects on the Thermodynamics of Inhibitor Binding to p38α MAP Kinase: A Combined Computational and Experimental Study
inferred← citeshttps://doi.org/10.1021/jm940778topenalex-snapshot
An Approach to Rapid Estimation of Relative Binding Affinities of Enzyme Inhibitors: Application to Peptidomimetic Inhibitors of the Human Immunodeficiency Virus Type 1 Protease
inferred← citeshttps://doi.org/10.1021/jp905049dopenalex-snapshot
Physicochemical/Thermodynamic Framework for the Interpretation of Peptide Tandem Mass Spectra
inferred← citeshttps://doi.org/10.1021/jp984059sopenalex-snapshot
Defect Chemistry of La2Ni1-xMxO4 (M = Mn, Fe, Co, Cu): Relevance to Catalytic Behavior
inferred← citeshttps://doi.org/10.1021/np8007649openalex-snapshot
Structure Elucidation at the Nanomole Scale. 1. Trisoxazole Macrolides and Thiazole-Containing Cyclic Peptides from the Nudibranch Hexabranchus sanguineus
inferred← citeshttps://doi.org/10.1023/a:1017090632452openalex-snapshot
Site occupancy and molecular complex formation of 19F ions in fullerenes C60 and C70 studied by TDPAD
inferred← citeshttps://doi.org/10.1023/a:1023455325461openalex-snapshot
Coordination Properties of Ga, In, and Tl Tetraphenylporphine Complexes in Reactions with Nitrogen-containing Extra Ligands
inferred← citeshttps://doi.org/10.1023/b:japs.0000049618.42857.0aopenalex-snapshot
Heterogeneous Association of the Ions of Dyes in Solutions (Review)
inferred← citeshttps://doi.org/10.1023/b:rugc.0000007644.95638.fcopenalex-snapshot
Reactions of α-Aminoalkylphosphonates with Iso(thio)cyanatophosphates(phosphonates, phosphinates). Synthesis of 1,3,4-Diazaphospholidines and 1,3,4-Oxaza(thiaza)phospholines
inferred← citeshttps://doi.org/10.1023/b:stuc.0000004491.09786.f4openalex-snapshot
Molecular Modeling of Steroid–Nucleoside Conjugates: A Preliminary Structural Study
inferred← citeshttps://doi.org/10.1038/333679a0openalex-snapshot
Monomeric insulins obtained by protein engineering and their medical implications
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