ArticleIsrael journal of chemistry2014
QM/MM through the 1990s: The First Twenty Years of Method Development and Applications.
Article in Israel journal of chemistry, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
21 citing papers in PubMed.
- Are QM/MM models systematically improvable? A case study on carbonic anhydrase binding affinities.Journal of computer-aided molecular design · 2026Article
- Hybrid quantum/classical docking of covalent and non-covalent ligands with Attracting Cavities.Scientific reports · 2025Article
- Theoretical Modeling of the Redox Thermodynamics of Nucleic Acid Building Blocks in the Condensed Phase.The journal of physical chemistry. B · 2025Article
- Method and Implementation of Projected Hybrid Orbitals for Treating Multiple Covalent Bonds in Combined QM/MM Calculations.Journal of chemical theory and computation · 2024Article
- Tutorial on Umbrella Sampling Simulation with a Combined QM/MM Potential: The Potential of Mean Force for an SThe journal of physical chemistry. B · 2024Article
- Article
- MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations.Journal of chemical information and modeling · 2023Article
- Effects of Environmental and Electric Perturbations on the pKa of Thioredoxin Cysteine 35: A Computational Study.Molecules (Basel, Switzerland) · 2022Article
- Optimizing the Calculation of Free Energy Differences in Nonequilibrium Work SQM/MM Switching Simulations.The journal of physical chemistry. B · 2022Article
- Radical SAM Enzymes and Metallocofactor Assembly: A Structural Point of View.ACS bio & med chem Au · 2022Review
- Tuning Proton Transfer Thermodynamics in SARS-CoV-2 Main Protease: Implications for Catalysis and Inhibitor Design.The journal of physical chemistry letters · 2021Article
- Theoretical Characterization of the Reduction Potentials of Nucleic Acids in Solution.Journal of chemical theory and computation · 2021Article
- Tuning Proton Transfer Thermodynamics in SARS-Cov-2 Main Protease: Implications for Catalysis and Inhibitor Design.ChemRxiv : the preprint server for chemistry · 2020Article
- Solvation Free Energy Calculations with Quantum Mechanics/Molecular Mechanics and Machine Learning Models.The journal of physical chemistry. B · 2019Article
- High-throughput quantum-mechanics/molecular-mechanics (ONIOM) macromolecular crystallographic refinement with PHENIX/DivCon: the impact of mixed Hamiltonian methods on ligand and protein structure.Acta crystallographica. Section D, Structural biology · 2018Article
- Dual QM and MM Approach for Computing Equilibrium Isotope Fractionation Factor of Organic Species in Solution.Molecules (Basel, Switzerland) · 2018Article
- Do Better Quality Embedding Potentials Accelerate the Convergence of QM/MM Models? The Case of Solvated Acid Clusters.Molecules (Basel, Switzerland) · 2018Article
- Accurate Quantum Mechanical/Molecular Mechanical Calculations of Reduction Potentials in Azurin Variants.Journal of chemical theory and computation · 2018Article
- Enzymatic Kinetic Isotope Effects from Path-Integral Free Energy Perturbation Theory.Methods in enzymology · 2016Article
- Application of a BOSS-Gaussian interface for QM/MM simulations of Henry and methyl transfer reactions.Journal of computational chemistry · 2015Article
Corrections and comments
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Authors and funding
5 authors.
Funding
Abstract
The 2013 Nobel Prize in Chemistry was awarded to the authors of the first two publications utilizing the concept of combined quantum mechanical and molecular mechanical (QM/MM) methods. In celebrating this great event in computational chemistry, we review the early development of combined QM/MM techniques and the associated events that took place through the mid-1990s. We also offer some prospects for the future development of quantum mechanical techniques for macromolecular systems.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.