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9 in total

1. Correlation between biological activity and binding energy in systems of integrin with cyclic RGD-containing binders: a QM/MM molecular dynamics study.

Authors: Mingli Xiang; Yuchun Lin; Gu He; Lijuan Chen; Mingli Yang; Shengyong Yang; Yirong Mo
Journal: J Mol Model Date: 2012-06-27 Impact factor: 1.810

2. Assessing the performance of docking scoring function, FEP, MM-GBSA, and QM/MM-GBSA approaches on a series of PLK1 inhibitors.

Authors: Chunlan Pu; Guoyi Yan; Jianyou Shi; Rui Li
Journal: Medchemcomm Date: 2017-05-22 Impact factor: 3.597

3. Fast and Effective Prediction of the Absolute Binding Free Energies of Covalent Inhibitors of SARS-CoV-2 Main Protease and 20S Proteasome.

Authors: Jiao Zhou; Arjun Saha; Ziwei Huang; Arieh Warshel
Journal: J Am Chem Soc Date: 2022-04-18 Impact factor: 16.383

4. Target flexibility: an emerging consideration in drug discovery and design.

Authors: Pietro Cozzini; Glen E Kellogg; Francesca Spyrakis; Donald J Abraham; Gabriele Costantino; Andrew Emerson; Francesca Fanelli; Holger Gohlke; Leslie A Kuhn; Garrett M Morris; Modesto Orozco; Thelma A Pertinhez; Menico Rizzi; Christoph A Sotriffer
Journal: J Med Chem Date: 2008-09-12 Impact factor: 7.446

5. Accurate calculation of mutational effects on the thermodynamics of inhibitor binding to p38α MAP kinase: a combined computational and experimental study.

Authors: Shun Zhu; Sue M Travis; Adrian H Elcock
Journal: J Chem Theory Comput Date: 2013-07-09 Impact factor: 6.006

Relative binding affinities of fructose-1,6-bisphosphatase inhibitors calculated using a quantum mechanics-based free energy perturbation method.

1. Correlation between biological activity and binding energy in systems of integrin with cyclic RGD-containing binders: a QM/MM molecular dynamics study.

2. Assessing the performance of docking scoring function, FEP, MM-GBSA, and QM/MM-GBSA approaches on a series of PLK1 inhibitors.

3. Fast and Effective Prediction of the Absolute Binding Free Energies of Covalent Inhibitors of SARS-CoV-2 Main Protease and 20S Proteasome.

4. Target flexibility: an emerging consideration in drug discovery and design.

5. Accurate calculation of mutational effects on the thermodynamics of inhibitor binding to p38α MAP kinase: a combined computational and experimental study.

6. Binding free energies in the SAMPL6 octa-acid host-guest challenge calculated with MM and QM methods.

7. Rational engineering of enzyme allosteric regulation through sequence evolution analysis.

8. Thermochemical and Quantum Descriptor Calculations for Gaining Insight into Ricin Toxin A (RTA) Inhibitors.

9. Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level.