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15 in total

1. Does a diol cyclic urea inhibitor of HIV-1 protease bind tighter than its corresponding alcohol form? A study by free energy perturbation and continuum electrostatics calculations.

Authors: L Wang; Y Duan; P Stouten; G V De Lucca; R M Klabe; P A Kollman
Journal: J Comput Aided Mol Des Date: 2001-02 Impact factor: 3.686

2. Inhibition and substrate recognition--a computational approach applied to HIV protease.

Authors: H M Vinkers; M R de Jonge; E D Daeyaert; J Heeres; L M H Koymans; J H van Lenthe; P J Lewi; H Timmerman; P A J Janssen
Journal: J Comput Aided Mol Des Date: 2003-09 Impact factor: 3.686

3. Challenges in the determination of the binding modes of non-standard ligands in X-ray crystal complexes.

Authors: Alpeshkumar K Malde; Alan E Mark
Journal: J Comput Aided Mol Des Date: 2010-11-04 Impact factor: 3.686

Review 4. Identification of HIV inhibitors guided by free energy perturbation calculations.

Authors: Orlando Acevedo; Zandrea Ambrose; Patrick T Flaherty; Hadega Aamer; Prashi Jain; Somisetti V Sambasivarao
Journal: Curr Pharm Des Date: 2012 Impact factor: 3.116

5. An analysis of hydrophobic interactions of thymidylate synthase with methotrexate: free energy calculations involving mutant and native structures bound to methotrexate.

Authors: Ramirededy Nageswara Reddy; Ravichandra Reddy Mutyala; Polamarasetty Aparoy; Pallu Reddanna; Mutyala Rami Reddy
Journal: J Mol Model Date: 2009-06-28 Impact factor: 1.810

6. Computational method for relative binding energies of enzyme-substrate complexes.

Authors: T Zhang; D E Koshland
Journal: Protein Sci Date: 1996-02 Impact factor: 6.725

7. Structure-activity correlation study of HIV-1 inhibitors: electronic and molecular parameters.

Authors: S Hannongbua; L Lawtrakul; J Limtrakul
Journal: J Comput Aided Mol Des Date: 1996-04 Impact factor: 3.686

8. Predicting relative binding affinities of non-peptide HIV protease inhibitors with free energy perturbation calculations.

Authors: M A McCarrick; P A Kollman
Journal: J Comput Aided Mol Des Date: 1999-03 Impact factor: 3.686

9. Molecular mechanisms of resistance: free energy calculations of mutation effects on inhibitor binding to HIV-1 protease.

Authors: S W Rick; I A Topol; J W Erickson; S K Burt
Journal: Protein Sci Date: 1998-08 Impact factor: 6.725

10. Relative binding affinities of distamycin and its analog to d(CGCAAGTTGGC).d(GCCAACTTGCG): comparison of simulation results with experiment.

Authors: S B Singh; D E Wemmer; P A Kollman
Journal: Proc Natl Acad Sci U S A Date: 1994-08-02 Impact factor: 11.205