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Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes

https://doi.org/10.1021/ct9000922
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Scaled MP3 Non‐Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data
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Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations
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Optimization of parameters for semiempirical methods I. Method
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Optimization of parameters for semiempirical methods II. Applications
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Treatment of hydrogen bonding in SINDO1
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Dispersion treatment for NDDO‐based semiempirical MO techniques
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Extension of the MNDO formalism tod orbitals: Integral approximations and preliminary numerical results
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Towards a ??next generation?? neglect of diatomic differential overlap based semiempirical molecular orbital technique
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Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
inferredcites →https://doi.org/10.1007/s00894-008-0299-7openalex-snapshot
Application of the PM6 method to modeling the solid state
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Electronic structure calculations on workstation computers: The program system turbomole
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Quo Vadis semiempirical MO-theory?
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A Semiempirical Quantum Model for Hydrogen-Bonded Nucleic Acid Base Pairs
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Density Functional and Semiempirical Molecular Orbital Methods Including Dispersion Corrections for the Accurate Description of Noncovalent Interactions Involving Sulfur-Containing Molecules
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Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
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Quantum chemical and statistical thermodynamic investigations of anesthetic activity. 2. The interaction between chloroform, fluoroform, and an NH...O:C hydrogen bond
inferredcites →https://doi.org/10.1021/ja00396a011openalex-snapshot
Quantum chemical and statistical thermodynamic investigations of anesthetic activity. 1. The interaction between chloroform, fluoroform, cyclopropane and an O-H.cntdot..cntdot..cntdot.O hydrogen bond
inferredcites →https://doi.org/10.1021/ja00457a004openalex-snapshot
Ground states of molecules. 38. The MNDO method. Approximations and parameters
inferredcites →https://doi.org/10.1021/ja00457a005openalex-snapshot
Ground states of molecules. 39. MNDO results for molecules containing hydrogen, carbon, nitrogen, and oxygen
inferredcites →https://doi.org/10.1021/ja805428qopenalex-snapshot
Double-Helical → Ladder Structural Transition in the B-DNA is Induced by a Loss of Dispersion Energy
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Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method: Third-Order Expansion of the Density Functional Theory Total Energy and Introduction of a Modified Effective Coulomb Interaction
inferredcites →https://doi.org/10.1021/jp952148oopenalex-snapshot
Extension of MNDO to d Orbitals: Parameters and Results for the Second-Row Elements and for the Zinc Group
inferredcites →https://doi.org/10.1021/jp994394wopenalex-snapshot
AM1/d Parameters for Molybdenum
inferredcites →https://doi.org/10.1039/b600027dopenalex-snapshot
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
inferredcites →https://doi.org/10.1039/b704781aopenalex-snapshot
Non-covalent interactions in biomacromolecules
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Structures and interaction energies of stacked graphene–nucleobase complexes
inferredcites →https://doi.org/10.1039/b718795eopenalex-snapshot
OMx-D: semiempirical methods with orthogonalization and dispersion corrections. Implementation and biochemical application
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Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field
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Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment
inferredcites →https://doi.org/10.1063/1.1569242openalex-snapshot
Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies
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On geometries of stacked and H-bonded nucleic acid base pairs determined at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis set limit level
inferredcites →https://doi.org/10.1080/00268970701283781openalex-snapshot
Optimized spin-component scaled second-order Møller-Plesset perturbation theory for intermolecular interaction energies
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Structure and binding energies of the porphine dimer
inferredcites →https://doi.org/10.1103/physrevb.58.7260openalex-snapshot
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
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Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples
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Quantum chemical and statistical thermodynamic investigations of anesthetic activity. 3. The interaction between CH4, CH3Cl, CH2Cl2, CHCl3, CCl4, and an O—H … O hydrogen bond

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Probing arginine-phosphopeptide interactions in non-covalent peptide-peptide ion complexes using gas-phase cross-linking and Born-Oppenheimer molecular dynamics calculations
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UV-vis action spectroscopy and structures of hydrogen-rich 2′-deoxycytidine dinucleotide cation radicals. A difficult case
inferred← citeshttps://doi.org/10.1016/j.jes.2019.10.009openalex-snapshot
Role of glycine on sulfuric acid-ammonia clusters formation: Transporter or participator
inferred← citeshttps://doi.org/10.1016/j.jfoodeng.2014.02.014openalex-snapshot
Pervaporation methodology for improving alcohol-free beer quality through aroma recovery
inferred← citeshttps://doi.org/10.1016/j.jmgm.2010.05.010openalex-snapshot
Theoretical prediction of a peptide binding to major histocompatibility complex II
inferred← citeshttps://doi.org/10.1016/j.jmgm.2011.03.002openalex-snapshot
Theoretical design of a specific DNA–Zinc-finger protein interaction with semi-empirical quantum chemical methods
inferred← citeshttps://doi.org/10.1016/j.jpowsour.2025.237297openalex-snapshot
Design and fabrication of Ni-Mn-Co sulfides@NiCo2S4 structure anchored on nitrogen-doped carbon nanotubes as a sufficient and promising counter electrode for high-efficiency dye-sensitized solar cells
inferred← citeshttps://doi.org/10.1016/j.jtcme.2021.04.001openalex-snapshot
Virtual screening by targeting proteolytic sites of furin and TMPRSS2 to propose potential compounds obstructing the entry of SARS-CoV-2 virus into human host cells
inferred← citeshttps://doi.org/10.1016/j.matpr.2019.07.405openalex-snapshot
Semi-empirical simulations of interactions between edge-functionalized graphene oxide and bisphenol A
inferred← citeshttps://doi.org/10.1016/j.microc.2016.06.019openalex-snapshot
Chiral ligand-exchange chromatography with Cinchona alkaloids. Exploring experimental conditions for enantioseparation of α-amino acids
inferred← citeshttps://doi.org/10.1016/j.molliq.2014.09.035openalex-snapshot
Driving forces and electronic structure in β-cyclodextrin/3,3′-diaminodiphenylsulphone complex
inferred← citeshttps://doi.org/10.1016/j.molliq.2017.03.029openalex-snapshot
Host-guest interaction between tyrosine and β-cyclodextrin: Molecular modeling and nuclear studies
inferred← citeshttps://doi.org/10.1016/j.molliq.2024.125750openalex-snapshot
Graphene/MWCNT/copper-nanoparticle fabricated printed electrode for diclofenac detection in milk and drinking water: Electrochemical and in-silico analysis
inferred← citeshttps://doi.org/10.1016/j.molliq.2025.128901openalex-snapshot
Interaction adenine-scopolamine in aqueous medium combining experimental spectra with DFT calculations
inferred← citeshttps://doi.org/10.1016/j.molliq.2026.129319openalex-snapshot
WITHDRAWN: Enhancing ketoprofen solubility through solvent evaporation–based ternary systems with paracetamol and carriers: An experimental and computational study
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.127517openalex-snapshot
Prediction of correct intermolecular interactions in host-guest systems involving cyclodextrins
inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.128222openalex-snapshot
Synthesis, characterization and crystal structure of two polymorphs of trans N-benzyl-3,9,9-trimethyl-1,2,3,4,4a,9,9a,10-octahydroacridine
inferred← citeshttps://doi.org/10.1016/j.steroids.2016.08.010openalex-snapshot
Physicochemical and biological properties of novel amide-based steroidal inhibitors of NMDA receptors
inferred← citeshttps://doi.org/10.1021/acs.analchem.9b01595openalex-snapshot
Separation of Sialylated Glycan Isomers by Differential Mobility Spectrometry
inferred← citeshttps://doi.org/10.1021/acs.biomac.7b01813openalex-snapshot
Peptoid Backbone Flexibilility Dictates Its Interaction with Water and Surfaces: A Molecular Dynamics Investigation
inferred← citeshttps://doi.org/10.1021/acs.chemrev.1c00864openalex-snapshot
Carbon Nanodots from an In Silico Perspective
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00507openalex-snapshot
Stabilizing and Modulating Color by Copigmentation: Insights from Theory and Experiment
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00526openalex-snapshot
Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00533openalex-snapshot
Dispersion-Corrected Mean-Field Electronic Structure Methods
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00577openalex-snapshot
Noncovalent Interactions by Quantum Monte Carlo
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00584openalex-snapshot
Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00630openalex-snapshot
Ligand-Binding Affinity Estimates Supported by Quantum-Mechanical Methods
inferred← citeshttps://doi.org/10.1021/acs.est.5c16167openalex-snapshot
Automated Reaction Exploration of Ozonation Processes for Model Olefins in Water
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.3c00005openalex-snapshot
Reactivity and Selectivity of the Diels–Alder Reaction of Anthracene in [Pd6L4]12+ Supramolecular Cages: A Computational Study
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00032openalex-snapshot
Interaction Nature and Computational Methods for Halogen Bonding: A Perspective
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00656openalex-snapshot
Minimal Basis Set Hartree–Fock Corrected with Atom-Centered Potentials for Molecular Crystal Modeling and Crystal Structure Prediction
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00671openalex-snapshot
Low-Mode Conformational Search Method with Semiempirical Quantum Mechanical Calculations: Application to Enantioselective Organocatalysis
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c01329openalex-snapshot
A Catalytic Perspective on Erythromycin Hydrolysis by Erythromycin Esterase C: Combined CpHMD and QM/MM Metadynamics Study
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00513openalex-snapshot
SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein–Ligand Poses
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00605openalex-snapshot
Semi-Empirical Born–Oppenheimer Molecular Dynamics (SEBOMD) within the Amber Biomolecular Package
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b01171openalex-snapshot
Benchmarking of Semiempirical Quantum-Mechanical Methods on Systems Relevant to Computer-Aided Drug Design
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00243openalex-snapshot
Graphics Processing Unit-Accelerated Semiempirical Born Oppenheimer Molecular Dynamics Using PyTorch
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00715openalex-snapshot
Non-Covalent Interactions Atlas Benchmark Data Sets 2: Hydrogen Bonding in an Extended Chemical Space
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00365openalex-snapshot
New Approach for Correcting Noncovalent Interactions in Semiempirical Quantum Mechanical Methods: The Importance of Multiple-Orientation Sampling
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00813openalex-snapshot
Local Kernel Regression and Neural Network Approaches to the Conformational Landscapes of Oligopeptides
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c01128openalex-snapshot
Fast and Accurate Quantum Mechanical Modeling of Large Molecular Systems Using Small Basis Set Hartree–Fock Methods Corrected with Atom-Centered Potentials
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00036openalex-snapshot
Small-Basis Set Density-Functional Theory Methods Corrected with Atom-Centered Potentials
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00125openalex-snapshot
Exploring the Mechanisms behind Non-aromatic Fluorescence with the Density Functional Tight Binding Method
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01330openalex-snapshot
PM6-ML: The Synergy of Semiempirical Quantum Chemistry and Machine Learning Transformed into a Practical Computational Method
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b01046openalex-snapshot
Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00876openalex-snapshot
Assessing the Accuracy of Across-the-Scale Methods for Predicting Carbohydrate Conformational Energies for the Examples of Glucose and α-Maltose
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00936openalex-snapshot
Improved Polarizable Dipole–Dipole Interaction Model for Hydrogen Bonding, Stacking, T-Shaped, and X–H···π Interactions
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00629openalex-snapshot
Empirical Self-Consistent Correction for the Description of Hydrogen Bonds in DFTB3
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01158openalex-snapshot
Atom-Centered Potentials with Dispersion-Corrected Minimal-Basis-Set Hartree–Fock: An Efficient and Accurate Computational Approach for Large Molecular Systems
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00018openalex-snapshot
Application of Semiempirical Methods to Transition Metal Complexes: Fast Results but Hard-to-Predict Accuracy
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00186openalex-snapshot
Adaptive, Geometric Networks for Efficient Coarse-Grained Ab Initio Molecular Dynamics with Post-Hartree–Fock Accuracy
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01265openalex-snapshot
Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b01265openalex-snapshot
Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b00570openalex-snapshot
A New Class of PotentN-Methyl- d -Aspartate Receptor Inhibitors: Sulfated Neuroactive Steroids with Lipophilic D-Ring Modifications
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b00997openalex-snapshot
Computational Tools To Model Halogen Bonds in Medicinal Chemistry
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6b00079openalex-snapshot
Neurosteroid-like Inhibitors ofN-Methyl- d -aspartate Receptor: Substituted 2-Sulfates and 2-Hemisuccinates of Perhydrophenanthrene
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c10293openalex-snapshot
The Elusive Noncanonical Isomers of Ionized 9-Methyladenine and 2′-Deoxyadenosine
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c03477openalex-snapshot
Charge-Tagged Nucleosides in the Gas Phase: UV–Vis Action Spectroscopy and Structures of Cytidine Cations, Dications, and Cation Radicals
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c00894openalex-snapshot
Noncanonical Isomers of Nucleoside Cation Radicals: An Ab Initio Study of the Dark Matter of DNA Ionization
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c07906openalex-snapshot
Competitive Radical Migrations and Ribose Ring Cleavage in Adenosine and 2′-Deoxyadenosine Cation Radicals
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c00895openalex-snapshot
Electrophilic and Nucleophilic Activation of Substrates in Inclusion Complexes of Cyclodextrins and Cucurbit[n]uril
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c03425openalex-snapshot
The Enduring Relevance of Semiempirical Quantum Mechanics
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b01542openalex-snapshot
UV–Vis Action Spectroscopy of Guanine, 9-Methylguanine, and Guanosine Cation Radicals in the Gas Phase
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b01546openalex-snapshot
Evaluating Transition Metal Barrier Heights with the Latest Density Functional Theory Exchange–Correlation Functionals: The MOBH35 Benchmark Database
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b01779openalex-snapshot
l -Cysteine Modified by S-Sulfation: Consequence on Fragmentation Processes Elucidated by Tandem Mass Spectrometry and Chemical Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b06135openalex-snapshot
Correction to “Evaluating Transition Metal Barrier Heights with the Latest Density Functional Theory Exchange–Correlation Functionals: The MOBH35 Benchmark Database”
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c01693openalex-snapshot
UV–vis Photodissociation Action Spectroscopy Reveals Cytosine–Guanine Hydrogen Transfer in DNA Tetranucleotide Cation Radicals upon One-Electron Reduction
inferred← citeshttps://doi.org/10.1021/acs.jpcb.4c02596openalex-snapshot
Quantum Mechanics-Based Fast and Reliable Prediction of Binding Pose Structures
inferred← citeshttps://doi.org/10.1021/acs.jpcb.7b04661openalex-snapshot
Radical Reactions Affecting Polar Groups in Threonine Peptide Ions
inferred← citeshttps://doi.org/10.1021/acs.jpcb.8b07925openalex-snapshot
Hydrogen-Rich Cation Radicals of DNA Dinucleotides: Generation and Structure Elucidation by UV–Vis Action Spectroscopy
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b05599openalex-snapshot
Are Quantum Chemistry Semiempirical Methods Effective to Predict Solid State Structure and Adsorption in Metal Organic Frameworks?
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b03409openalex-snapshot
Deposition-Temperature- and Solvent-Dependent 2D Supramolecular Assemblies of Trimesic Acid at the Liquid–Graphite Interface Revealed by Scanning Tunneling Microscopy
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b09538openalex-snapshot
Elucidating Structure–Property Relationships in Aluminum Alloy Corrosion Inhibitors by Machine Learning
inferred← citeshttps://doi.org/10.1021/acs.jpclett.3c01479openalex-snapshot
The Back Door to the Surface Hydrated Electron
inferred← citeshttps://doi.org/10.1021/acs.langmuir.9b03403openalex-snapshot
Long-Sought Redox Isomerization of the Europium(III/II) Complex Achieved by Molecular Reorientation at the Interface
inferred← citeshttps://doi.org/10.1021/acsaelm.2c01518openalex-snapshot
Electronic Structure of Exciplexes and the Role of Local Triplet States on Efficiency of Thermally Activated Delayed Fluorescence
inferred← citeshttps://doi.org/10.1021/acschembio.6b00382openalex-snapshot
IDD388 Polyhalogenated Derivatives as Probes for an Improved Structure-Based Selectivity of AKR1B10 Inhibitors
inferred← citeshttps://doi.org/10.1021/acsearthspacechem.2c00040openalex-snapshot
Theoretical Distribution of the Ammonia Binding Energy at Interstellar Icy Grains: A New Computational Framework
inferred← citeshttps://doi.org/10.1021/acsomega.3c06624openalex-snapshot
Combined Experimental and Theoretical Study of the Synthesis of 5,7-Dihydroxy-4-methylcoumarin via a Pechmann Condensation in the Presence of UiO-66-SO3H Catalysts
inferred← citeshttps://doi.org/10.1021/acsomega.6c02548openalex-snapshot
Efficient Extraction of Nanoplastics from Aqueous Media Using Natural Deep Eutectic Solvents: Experimental and Molecular Insights
inferred← citeshttps://doi.org/10.1021/acsomega.6c05137openalex-snapshot
Elucidating the Covalent Binding of Ottelione A and Withaferin A at the Colchicine Site of β-Tubulin
inferred← citeshttps://doi.org/10.1021/acsomega.8b03147openalex-snapshot
Initial Studies Directed toward the Rational Design of Aqueous Graphene Dispersants
inferred← citeshttps://doi.org/10.1021/ar200255popenalex-snapshot
Calculations on Noncovalent Interactions and Databases of Benchmark Interaction Energies
inferred← citeshttps://doi.org/10.1021/bk-2019-1331.ch005openalex-snapshot
Time-Domain ab Initio Studies of Excited State Dynamics at Nanoscale Interfaces
inferred← citeshttps://doi.org/10.1021/cb400526nopenalex-snapshot
Modulation of Aldose Reductase Inhibition by Halogen Bond Tuning
inferred← citeshttps://doi.org/10.1021/cg200882fopenalex-snapshot
Strength and Character of Halogen Bonds in Protein–Ligand Complexes
inferred← citeshttps://doi.org/10.1021/ci1000604openalex-snapshot
Binding of Pollutant Aromatics on Carbon Nanotubes and Graphite
inferred← citeshttps://doi.org/10.1021/ci5003729openalex-snapshot
Accurate Prediction of Adsorption Energies on Graphene, Using a Dispersion-Corrected Semiempirical Method Including Solvation
inferred← citeshttps://doi.org/10.1021/ci9003333openalex-snapshot
Quantum Mechanical Pairwise Decomposition Analysis of Protein Kinase B Inhibitors: Validating a New Tool for Guiding Drug Design
inferred← citeshttps://doi.org/10.1021/cr1000173openalex-snapshot
Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
inferred← citeshttps://doi.org/10.1021/cr3004899openalex-snapshot
Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces
inferred← citeshttps://doi.org/10.1021/ct100177uopenalex-snapshot
A New Empirical Correction to the AM1 Method for Macromolecular Complexes
inferred← citeshttps://doi.org/10.1021/ct1002253openalex-snapshot
Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set
inferred← citeshttps://doi.org/10.1021/ct100323fopenalex-snapshot
Structure, Stabilities, Thermodynamic Properties, and IR Spectra of Acetylene Clusters (C2H2)n=2−5
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