Publications

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Molecular modeling of nucleic Acid structure: electrostatics and solvation.
Bergonzo C, Galindo-Murillo R, Cheatham TE. 2014. Molecular modeling of nucleic Acid structure: electrostatics and solvation. Current protocols in nucleic acid chemistry 55: 7.9.1-27. DOI: 10.1002/0471142700.nc0709s55
HIV-1 fitness cost associated with escape from the VRC01 class of CD4 binding site neutralizing antibodies.
Lynch RM, Wong P, Tran L, O'Dell S, Nason MC, Li Y, Wu X, Mascola JR. 2015. HIV-1 fitness cost associated with escape from the VRC01 class of CD4 binding site neutralizing antibodies. Journal of virology 89(8): 4201-13. DOI: 10.1128/JVI.03608-14
Pharmacophore modeling using site-identification by ligand competitive saturation (SILCS) with multiple probe molecules.
Yu W, Lakkaraju SK, Raman EP, Fang L, MacKerell AD. 2015. Pharmacophore modeling using site-identification by ligand competitive saturation (SILCS) with multiple probe molecules. Journal of chemical information and modeling 55(2): 407-20. DOI: 10.1021/ci500691p
S100 proteins in cancer.
Bresnick AR, Weber DJ, Zimmer DB. 2015. S100 proteins in cancer. Nature reviews. Cancer 15(2): 96-109. DOI: 10.1038/nrc3893
Simultaneous targeting of androgen receptor (AR) and MAPK-interacting kinases (MNKs) by novel retinamides inhibits growth of human prostate cancer cell lines.
Ramamurthy VP, Ramalingam S, Gediya L, Kwegyir-Afful AK, Njar VC. 2015. Simultaneous targeting of androgen receptor (AR) and MAPK-interacting kinases (MNKs) by novel retinamides inhibits growth of human prostate cancer cell lines. Oncotarget 6(5): 3195-210.
Molecular modeling of nucleic Acid structure: setup and analysis.
Galindo-Murillo R, Bergonzo C, Cheatham TE. 2014. Molecular modeling of nucleic Acid structure: setup and analysis. Current protocols in nucleic acid chemistry 56: 7.10.1-21. DOI: 10.1002/0471142700.nc0710s56
Dissociation of glucocerebrosidase dimer in solution by its co-factor, saposin C.
Gruschus JM, Jiang Z, Yap TL, Hill SA, Grishaev A, Piszczek G, Sidransky E, Lee JC. 2015. Dissociation of glucocerebrosidase dimer in solution by its co-factor, saposin C. Biochemical and biophysical research communications 457(4): 561-6. DOI: 10.1016/j.bbrc.2015.01.024
Quantifying CD4 receptor protein in two human CD4+ lymphocyte preparations for quantitative flow cytometry.
Wang M, Misakian M, He HJ, Bajcsy P, Abbasi F, Davis JM, Cole KD, Turko IV, Wang L. 2014. Quantifying CD4 receptor protein in two human CD4+ lymphocyte preparations for quantitative flow cytometry. Clinical proteomics 11(1): 43. DOI: 10.1186/1559-0275-11-43
Discovery and development of Galeterone (TOK-001 or VN/124-1) for the treatment of all stages of prostate cancer.
Njar VC, Brodie AM. 2015. Discovery and development of Galeterone (TOK-001 or VN/124-1) for the treatment of all stages of prostate cancer. Journal of medicinal chemistry 58(5): 2077-87. DOI: 10.1021/jm501239f
Quantitative residue-specific protein backbone torsion angle dynamics from concerted measurement of 3J couplings.
Lee JH, Li F, Grishaev A, Bax A. 2015. Quantitative residue-specific protein backbone torsion angle dynamics from concerted measurement of 3J couplings. Journal of the American Chemical Society 137(4): 1432-5. DOI: 10.1021/ja512593s
Large interdomain rearrangement triggered by suppression of micro- to millisecond dynamics in bacterial Enzyme I.
Venditti V, Tugarinov V, Schwieters CD, Grishaev A, Clore GM. 2015. Large interdomain rearrangement triggered by suppression of micro- to millisecond dynamics in bacterial Enzyme I. Nature communications 6: 5960. DOI: 10.1038/ncomms6960
Geminal dihalogen isosteric replacement in hydrated AI-2 affords potent quorum sensing modulators.
Guo M, Zheng Y, Terell JL, Ad M, Opoku-Temeng C, Bentley WE, Sintim HO. 2015. Geminal dihalogen isosteric replacement in hydrated AI-2 affords potent quorum sensing modulators. Chemical communications (Cambridge, England) 51(13): 2617-20. DOI: 10.1039/c4cc09361e
Subdomain interactions foster the design of two protein pairs with ∼80% sequence identity but different folds.
Porter LL, He Y, Chen Y, Orban J, Bryan PN. 2015. Subdomain interactions foster the design of two protein pairs with ∼80% sequence identity but different folds. Biophysical journal 108(1): 154-62. DOI: 10.1016/j.bpj.2014.10.073
Structure and function of the membrane anchoring self-assembled monolayers.
Rakovska B, Ragaliauskas T, Mickevicius M, Jankunec M, Niaura G, Vanderah DJ, Valincius G. 2015. Structure and function of the membrane anchoring self-assembled monolayers. Langmuir : the ACS journal of surfaces and colloids 31(2): 846-57. DOI: 10.1021/la503715b
Natural flanking sequences for peptides included in a quantification concatamer internal standard.
Cheung CS, Anderson KW, Wang M, Turko IV. 2015. Natural flanking sequences for peptides included in a quantification concatamer internal standard. Analytical chemistry 87(2): 1097-102. DOI: 10.1021/ac503697j