Computational Molecular Bioscience

Computational Molecular Bioscience

ISSN Print: 2165-3445
ISSN Online: 2165-3453
www.scirp.org/journal/cmb
E-mail: cmb@scirp.org
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[1] On Improving Prediction Accuracy of Binding Free Energies and Poses of HIV Integrase Complexes Using the Binding Energy Distribution Analysis Method with …
Journal of Chemical Information and Modeling, 2018
[2] Analytical Model of the Free Energy of Alchemical Molecular Binding
2018
[3] Dihydropyrimidinone-isatin hybrids as novel non-nucleoside HIV-1 reverse transcriptase inhibitors
Bioorganic Chemistry, 2017
[4] Statistical Mechanics of Ligand–Receptor Noncovalent Association, Revisited: Binding Site and Standard State Volumes in Modern Alchemical Theories
Journal of Chemical Theory and Computation, 2017
[5] Alchemical Response Parameters from an Analytical Model of Molecular Binding
2017
[6] Free Energy-Based Virtual Screening and Optimization of RNase H Inhibitors of HIV-1 Reverse Transcriptase
ACS Omega, 2016
[7] Recent advances in computational models for the study of protein–peptide interactions
Advances in Protein Chemistry and Structural Biology, 2016
[8] Binding Energy Distribution Analysis Method: Hamiltonian Replica Exchange with Torsional Flattening for Binding Mode Prediction and Binding Free Energy …
Journal of Chemical Theory and Computation, 2016
[9] Binding Energy Distribution Analysis Method: Hamiltonian Replica Exchange with Torsional Flattening for Binding Mode Prediction and Binding Free Energy Estimation
Journal of chemical theory and computation, 2016
[10] Chapter Two-Recent Advances in Computational Models for the Study of Protein–Peptide Interactions
Advances in Protein Chemistry and Structural Biology, 2016
[11] A combined treatment of hydration and dynamical effects for the modeling of host–guest binding thermodynamics: the SAMPL5 blinded challenge
Journal of Computer-Aided Molecular Design, 2016
[12] A unique binding mode of the eukaryotic translation initiation factor 4E for guiding the design of novel peptide inhibitors
Protein Science, 2015
[13] BEDAM binding free energy predictions for the SAMPL4 octa-acid host challenge
Journal of computer-aided molecular design, 2015
[14] Parameterization of an effective potential for protein–ligand binding from host–guest affinity data
Journal of Molecular Recognition, 2015
[15] Recent Advances in the Discovery and Development of Novel HIV-1 NNRTI Platforms (Part II): 2009-2013 Update#
Current medicinal chemistry, 2014
[16] Investigating the mutation resistance of nonnucleoside inhibitors of HIV‐RT using multiple microsecond atomistic simulations
Proteins: Structure, Function, and Bioinformatics, 2014
[17] Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge
Journal of computer-aided molecular design, 2014
[18] Recent advances in the discovery and development of novel HIV-1 NNRTI platforms (Part II): 2009-2013 update
Current Medicinal Chemistry, 2014
[19] Large Scale Affinity Calculations of Cyclodextrin Host–Guest Complexes: Understanding the Role of Reorganization in the Molecular Recognition Process
Journal of Chemical Theory and Computation, 2013
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