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19 results on '"molecular mechanics Poisson–Boltzmann surface area"'

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1. Computer-aided drug discovery of natural antiviral metabolites as potential SARS-CoV-2 helicase inhibitors.

2. Screening of Severe Acute Respiratory Syndrome Coronavirus 2 RNA-Dependent RNA Polymerase Inhibitors Using Computational Approach.

3. The effect of multiple simulation parameters on MM/PBSA performance for binding affinity prediction of CB1 cannabinoid receptor agonists and antagonists.

4. Quantitative Structure Activity Relationship Studies and Molecular Dynamics Simulations of 2-(Aryloxyacetyl)cyclohexane-1,3-Diones Derivatives as 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors

5. Identification of potent BRD4-BD1 inhibitors using classical and steered molecular dynamics based free energy analysis.

6. Applications and Development of the MMPBSA Method for Rational Drug Design

7. Structure-function studies of BPP-BrachyNH2 and synthetic analogues thereof with Angiotensin I-Converting Enzyme.

8. Unravelling the interaction of piperlongumine with the nucleotide-binding domain of hsp70: A spectroscopic and in silico study

9. Binding Free Energy and the structural changes determination in hGH protein with different concentrations of copper ions (A molecular dynamics simulation study).

10. Packing interface energetics in different crystal forms of the λ Cro dimer.

11. Molecular dynamic simulation analysis of SARS-CoV-2 spike mutations and evaluation of ACE2 from pets and wild animals for infection risk

12. Ligand binding and dynamics of the monomeric epidermal growth factor receptor ectodomain.

13. FEW: A workflow tool for free energy calculations of ligand binding.

14. Unravelling the Interaction of Piperlongumine with the Nucleotide-Binding Domain of HSP70: A Spectroscopic and In Silico Study.

15. Quantitative Structure Activity Relationship Studies and Molecular Dynamics Simulations of 2-(Aryloxyacetyl)cyclohexane-1,3-Diones Derivatives as 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors

16. Ligand binding and dynamics of the monomeric epidermal growth factor receptor ectodomain

17. Molecular Modeling of the Affinity Chromatography of Monoclonal Antibodies

18. Quantitative Structure Activity Relationship Studies and Molecular Dynamics Simulations of 2-(Aryloxyacetyl)cyclohexane-1,3-Diones Derivatives as 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors.

19. The N-terminal sequence of tyrosine hydroxylase is a conformationally versatile motif that binds 14-3-3 proteins and membranes.

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