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The Journal of Physical Chemistry. B|July 20, 2024
Enhancing SILCS-MC via GPU Acceleration and Ligand Conformational Optimization with Genetic and Parallel Tempering AlgorithmsMingtian Zhao, Wenbo Yu, Alexander D MacKerellThe FEBS Journal|June 2, 2022
Staufen-2 functions as a cofactor for enhanced Rev-mediated nucleocytoplasmic trafficking of HIV-1 genomic RNA via the CRM1 pathwayKannan Balakrishnan, Punnagai Munusami, Krishnaveni Mohareer, et al.Journal of Computational Chemistry|May 30, 2012
Balancing target flexibility and target denaturation in computational fragment-based inhibitor discoveryTheresa J Foster, Alexander D MacKerell, Olgun GuvenchJournal of the American Chemical Society|January 22, 2004
Improved treatment of the protein backbone in empirical force fieldsAlexander D MacKerell, Michael Feig, Charles L BrooksJournal of Computational Chemistry|April 2, 2002
Combined ab initio/empirical approach for optimization of Lennard-Jones parameters for polar-neutral compoundsI Jen Chen, Daxu Yin, Alexander D MacKerellJournal of the American Chemical Society|January 10, 2002
Polyunsaturated fatty acids in lipid bilayers: intrinsic and environmental contributions to their unique physical propertiesScott E Feller, Klaus Gawrisch, Alexander D MacKerellProceedings of the National Academy of Sciences of the United States of America|December 31, 2002
Protein-facilitated base flipping in DNA by cytosine-5-methyltransferaseNiu Huang, Nilesh K Banavali, Alexander D MacKerellCarbohydrate Research|March 1, 2019
Impact of branching on the conformational heterogeneity of the lipopolysaccharide from Klebsiella pneumoniae: Implications for vaccine designAsaminew H Aytenfisu, Raphael Simon, Alexander D MacKerellNucleic Acids Research|July 29, 2005
Cooperative binding of DNA and CBFbeta to the Runt domain of the CBFalpha studied via MD simulationsBahru Habtemariam, Victor M Anisimov, Alexander D MacKerellThe Journal of Physical Chemistry Letters|July 1, 2014
Induced Polarization Influences the Fundamental Forces in DNA Base FlippingJustin A Lemkul, Alexey Savelyev, Alexander D MacKerellPageof 49