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Theoretical and Computational Chemistry

Working Paper

Convergent Protocols for Computing Protein–Ligand Interaction Energies Using Fragment-Based Quantum Chemistry

Paige Bowling, Dustin Broderick, John Herbert

Version 1 posted 24 October 2024

420

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Theoretical and Computational Chemistry

Working Paper

Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes

Montgomery Gray, John Herbert

Version 3 posted 08 July 2024

605

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Theoretical and Computational Chemistry

Working Paper

Performance of Quantum Chemistry Methods for Benchmark Set of Spin–State Energetics Derived from Experimental Data of 17 Transition Metal Complexes (SSE17)

Mariusz Radon, Gabriela Drabik, Maciej Hodorowicz, Janusz Szklarzewicz

Version 1 posted 01 August 2024

231

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Biological and Medicinal Chemistry

Working Paper

Selecting Machine-Learning Scoring Functions for Structure-Based Virtual Screening

Pedro Ballester

Version 1 posted 23 September 2020

958

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Theoretical and Computational Chemistry

Working Paper

Highly Accurate Many-Body Potentials for Simulations of N2O5 in Water: Benchmarks, Development, and Validation

Vinicius Cruzeiro, Eleftherios Lambros, Marc Riera, Ronak Roy, Francesco Paesani, Andreas Goetz

Version 1 posted 21 January 2021

507

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Theoretical and Computational Chemistry

Working Paper

Structure-based virtual screening for PDL1 dimerizers: evaluating generic scoring functions

Viet-khoa Tran-nguyen, Saw Simeon, Muhammad Junaid, Pedro Ballester

Version 1 posted 28 March 2022

253

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Theoretical and Computational Chemistry

Working Paper

Predicting Spin States of Iron Porphyrins with DFT Methods Including Crystal Packing Effects and Thermodynamic Corrections

Mariusz Radon

Version 2 posted 29 March 2024

445

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Refine Search

7 results in benchmarks in Keywords: benchmarks

Convergent Protocols for Computing Protein–Ligand Interaction Energies Using Fragment-Based Quantum Chemistry

Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes

Performance of Quantum Chemistry Methods for Benchmark Set of Spin–State Energetics Derived from Experimental Data of 17 Transition Metal Complexes (SSE17)

Selecting Machine-Learning Scoring Functions for Structure-Based Virtual Screening

Highly Accurate Many-Body Potentials for Simulations of N2O5 in Water: Benchmarks, Development, and Validation

Structure-based virtual screening for PDL1 dimerizers: evaluating generic scoring functions

Predicting Spin States of Iron Porphyrins with DFT Methods Including Crystal Packing Effects and Thermodynamic Corrections

7 results in Keywords: benchmarks