Computational Modeling Publications

Publications in Computational Modeling

Explore the most influential research papers and scholarly works that have shaped Computational Modeling. Use the concept filter below to focus on a specific sub-area of research.

Computational Modeling

Publications

312K

Citations

Showing yearly statistics from 2000-2026.

Page 1

	Year	Citations
Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function Garrett M. Morris, David S. Goodsell, Robert S. Halliday, Journal of Computational Chemistry EngineeringMolecular BiologyComputational ChemistryBiological ComputingMolecular Dynamics	1998	10.7K
Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, <i>Z</i>=11–18 A. D. McLean, G. S. Chandler The Journal of Chemical Physics Molecular CalculationsMolecular ComputationsPhysicsBasis SetsNatural Sciences	1980	9.5K
THE weighted histogram analysis method for free‐energy calculations on biomolecules. I. The method S. Madan Kumar, John M. Rosenberg, Djamal Bouzida, Journal of Computational Chemistry Biophysical ModelingEngineeringMolecular BiologyComputational ChemistryMean Force Calculations	1992	6.8K
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules R. Stratmann, Gustavo E. Scuseria, Michael J. Frisch The Journal of Chemical Physics Excited Energy CalculationsLocalized Excited StateEngineeringExcitation Energy TransferComputational Chemistry	1998	5K
Protein complex prediction with AlphaFold-Multimer M. E. O’Neill, Alexander Pritzel, Andrew Senior, EngineeringStructural BioinformaticsMolecular BiologyHigh Accuracy PredictionsProtein Complex Prediction	2021	3.9K
The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models Alexander Tropsha, Paola Gramatica, Vijay K. Gombar QSAR & Combinatorial Science EngineeringMachine LearningBehavioral Decision MakingQspr ModelsMolecular Design	2003	2.1K
Improved Fourier coefficients for maps using phases from partial structures with errors Randy J. Read Acta Crystallographica Section A Foundations of Crystallography Numerical AnalysisSpectral TheoryPartial StructuresCrystal StructureEngineering	1986	1.9K
Jaguar: A high‐performance quantum chemistry software program with strengths in life and materials sciences Arteum D. Bochevarov, Edward Harder, Thomas F. Hughes, International Journal of Quantum Chemistry Quantum SoftwareQuantum System SoftwareEngineeringComputational ChemistryChemistry	2013	1.7K
Probabilistic Quotient Normalization as Robust Method to Account for Dilution of Complex Biological Mixtures. Application in <sup>1</sup>H NMR Metabonomics Frank Dieterle, Alfred Ross, Götz Schlotterbeck, Analytical Chemistry EngineeringMetabolomic ProfilingMolecular BiologyRobust MethodWidespread Integral Normalization	2006	1.7K
Calculator programs for computing the composition of the solutions containing multiple metals and ligands used for experiments in skinned muscle cells. A Fabiato, F Fabiato PubMed Tissue EngineeringMechanobiologyEngineeringCalculator ProgramsBioengineering Model	1979	1.6K
A complete basis set model chemistry. V. Extensions to six or more heavy atoms Joseph W. Ochterski, George A. Petersson, John A. Montgomery The Journal of Chemical Physics EngineeringCbs ModelsComputational ChemistryChemistryEnergy Minimization	1996	1.6K
Computational modeling of the forward and reverse problems in instrumented sharp indentation Ming Dao, Nuwong Chollacoop, Krystyn J. Van Vliet, Acta Materialia EngineeringMechanicsMechanical EngineeringMechanical ModelingSolid Mechanics	2001	1.5K

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