Recent CMM Publications
Reviews and Book Chapters indicated by *
Patents and Patent Applications indicated by **
Strong Dependence of the Nano-Bio Interactions on Core Morphology and Layer Composition of Ultrasmall Nanostructures
S. A. Hassan (2019, submitted)
Development of R7BP Inhibitors through Cross-Linking Coupled Mass Spectrometry Integrated Modeling
P. R. Adikaram, J.-H. Zhang, C. M. Kittock, M. Pandey, S. A. Hassan, N. G. Lue, G. Wang, M. Gucek, and W. F. Simonds (2019, submitted)
Biallelic HEPHL1 Variants Impair Ferroxidase Activity and Cause an Abnormal Hair Phenotype
P. Sharma, M. Reichert, Y. Lu, T. C. Markello, D. R. Adams, P. J. Steinbach, B. Fuqua, X. Chepa-Lotrea, S. G. Kaler, C. D. Vulpe, G. J. Anderson, W. A. Gahl, and M. C. V. Malicdan;
PLoS Genet. (2019, accepted)
Characterization of the Phosphorylation Site of GRTH/DDX25 and Protein Kinase A Binding Interface Provides Structural Basis for the Design of a Non-Hormonal Male Contraceptive
M. Raju, S. A. Hassan, R. Kavarthapu, R. Anbazhagan, and M. L. Dufau; Sci. Rep. 9, 6705 (2019)
** Method for Synthesizing Iodo- or Astatoarenes using Diaryliodonium Salts
F. Guerard et al.; U.S. Patent Application (January 2019)
Synthesis and Evaluation of Two New Candidate High-affinity Full Agonist PET Radioligands for Imaging 5-HT1B Receptors
A. Lindberg, S. Lu, S. Nag, M. Schou, J. S. Liow, S. S. Zoghbi, M. P. Frankland, R. L. Gladding, C. L. Morse, A. Takano, N. Amini, C. S. Elmore, Y. S. Lee, R. B. Innis, C. Halldin, and V. W. Pike;
Nuclear Med. Bio. 70, 1 (2019)
** Tetrahydroxamate Chelators of Airconium89 and Niobium90 for use in Diagnostic Applications
F. Guerard, Y. S. Lee, and M. W. Brechbiel; U.S. Patent No. 10137212 (granted on Nov. 27, 2018)
GATA2 Deficiency and Human Hematopoietic Development Modelled using Induced Pluripotent Stem Cells
M. Jung, S. Cordes, J. Zou, S. J. Yu, X. Guitart, S. G. Hong, V. Dang, E. Kang, F. S. Donaires, S. A. Hassan, A. P. Hsu, S. M. Holland, D. D. Hickstein, D. Townsley, C. E. Dubnar, and T. Winkler;
Blood Adv. 2, 3553 (2018)
Self-Adaptive Multiscaling Algorithm for Efficient Simulations of Many-Protein Systems in Crowded Conditions
S. A. Hassan; Phys. Chem. Chem. Phys. 20, 28544 (2018)
Peptide and Protein Structure Prediction with a Simplified Continuum Solvent Model
P. J. Steinbach; J. Phys. Chem. B 122, 11355 (2018)
Static Kinks or Flexible Hinges: Multiple Conformations of Bent DNA Bound to Integration Host Factor Revealed by Fluorescence Lifetime Measurements
M. Connolly, A. Arra, V. Zvoda, P. J. Steinbach, P. A. Rice, and A. Ansari; J. Phys. Chem. B 122, 11519 (2018)
Loss of Function Mutations in VARS Encoding Cytoplasmic Valyl-tRNA Synthetase Cause Microcephaly, Seizures and Progressive Cerebral Atrophy
J. Stephen, S. Nampoothiri, A. Banerjee, N. J. Tolman, J. M. Penninger, U. Elling, C. A. Agu, J. D. Burke, K. Devadathan, R. Kannan, Y. Huang, P. J. Steinbach, S. A. Martinis, W. A. Gahl, and M. C. V. Malicdan;
Human Genet. 137, 293 (2018)
Enhanced Spontaneous DNA Twisting/Bending Fluctuations Unveiled by Fluorescence Lifetime Distributions Promote Mismatch Recognition by the Rad4 Nucleotide-Excision-Repair Complex
S. Chakraborty, P. J. Steinbach, D. Paul, H. Mu, S. Broyde, J.-H. Min, and A. Ansari; Nucleic Acids Res. 46, 1240 (2018)
Binding Kinetics of Ultrasmall Gold Nanoparticles with Proteins
A. Lira, R. Ferreira, R. Torquato, K. Riske, H. Zhao, M. Oliva, S. A. Hassan, P. Schuck, and A. A. Sousa; Nanoscale 10, 3235 (2018)
Bifunctional Aryliodonium Salts for Highly Efficient Radioiodination and Astatination of Antibodies
F. Guerard, L. Navarro, Y. S. Lee, C. Alliot, M. Cherel, M. W. Brechbiel, and J. F. Gestina; Bioorg. Med. Chem. 25, 5975 (2017)
* In Silico Approaches to Structure and Function of Cell Components and their Assemblies: Molecular Electrostatics and Solvent Effects
S. A. Hassan and E. L. Mehler; in Comprehensive Biophysics, expanded and revised for the Reference Module in Life Science, Elsevier (2017)
Computational Study of the Forces Driving Aggregation of Ultrasmall Nanoparticles in Biological Fluids
S. A. Hassan; ACS Nano 11, 4145 (2017)
Modulation of Opioid Receptor Affinity and Efficacy via N-Substitution of 9b-hydroxy-5-(3-hydroxyphenyl)morphan: Synthesis and Computer Simulation Study
P. M. Truong, S. A. Hassan, Y. S. Lee, T. A. Kopajtic, J. L. Katz, A. M. Chadderdon, J. R. Traynor, J. R. Deschamps, A. R. Jacobson, and K. C. Rice; Bioorg. Med. Chem. 25, 2406 (2017)
Investigation of the Complexation of natZr(IV) and 89Zr(IV) by Hydroxypyridinones for the Development of Chelators for PET Imaging Applications
F. Guerard, M. Beyler, Y. S. Lee, R. Tripier, J. F. Gestin, and M. W. Brechbiel; Dalton Trans. 46, 4749 (2017)
Crystal Structure of Diaryliodonium Fluorides and their Implications for Fluorination Mechanisms
Y. S. Lee, J. H. Chun, M. Hodoscek, and V. W. Pike; Chem. Eur. J. 23, 4353 (2017)
CELSR2, Encoding a Planar Cell Polarity Protein, is a Putative Gene in Joubert Syndrome with Cortical Heterotopia, Microophthalmia and Growth Hormone Deficiency
T. Vilboux, M. C. V. Malicdan, J. C. Roney, A. R. Cullinane, J. Stephen, D. Yildirimli, J. Bryant, R. Fischer, M. Vemulapalli, J. C. Mullikin, NISC Comparative Sequencing Program, P. J. Steinbach, W. A. Gahl, M. Gunay-Aygun; Am. J. Med. Genet. Part A 173, 661 (2017)
Cytoskeletal Abnormalities and Neutrophil Dysfunction in WDR1 Deficiency
D. B. Kuhns, D. M. Fink, U. Choi, C. Sweeney, K. Lau, D. L. Priel, D. Riva, L. Mendez, G. Uzel, A. F. Freeman, K. N. Olivier, V. L. Anderson, R. Currens, V. Mackley, A. Kang, M. Adeli, E. Mace, J. S. Orange, E. Kang, S. J. Lockett, D. Chen, P. J. Steinbach, A. P. Hsu, K. A. Zarember, H. L. Malech, J. I. Gallin, and S. M. Holland; Blood 128, 2135 (2016)
Computational Study of the Inhibitory Mechanism of Kinase CDK5 Hyperactivity by Peptide p5 and Derivation of a Pharmacophore
A. Cardone, M. Brady, R. Sriram, H. C. Pant, and S. A. Hassan; J. Comput. Aided Mol. Des. 30, 513 (2016)
Unexpected Behavior of the Heaviest Halogen Astatine in the Nucleophilic Substitution of Aryliodonium Salts
F. Guerard, Y. S. Lee, K. Baidoo, J.-F. Gestin, and M. W. Brechbiel; Chem. Eur. J. 22, 12205 (2016) -- featured on journal cover
Biointeractions of Ultrasmall Glutathione-coated Gold Nanoparticles: Effect of Small Size Variations
A. A. Sousa, S. A. Hassan, L. L. Knittel, A. Balbo, M. A. Aronova, P. H. Brown, P. Schuck, and R. D. Leapman; Nanoscale 8, 6577 (2016)
Analysis of the Isomer Ratios of Polymethylated-DOTA Complexes and the Implications on Protein Structural Studies.
A. C. Opina, M. Strickland, Y. S. Lee, N. Tjandra, R. A. Byrd, R. E. Swenson, and O. Vasalatiy; Dalton. Trans. 45, 4673 (2016)
An Investigation of (Diacetoxyiodo)arenes as Precursors for Preparing No-Carrier-Added [18F]Fluoroarenes fromCyclotron-Produced [18F]Fluoride Ion.
M. B. Haskali, S. Telu, Y. S. Lee, C. L. Morse, S. Lu, and V. W. Pike; J. Org. Chem. 81, 297 (2016)
Structural Basis of Species-dependent Differential Affinity of 6-Alkoxy-5-aryl-3-pyridinecarboxamide Cannabinoid Receptor 1 Antagonists
M. R. Iyer, R. Cinar, J. Liu, G. Godlewski, G. Szanda, H. Puhl, S. R. Ikeda, J. Deschamps, Y. S. Lee, P. J. Steinbach, and G. Kunos; Mol. Pharmacol. 88, 238 (2015)
Detection and Characterization of Nonspecific, Sparsely-populated Binding Modes in the Early Stages of Complexation
A. Cardone, A. Bornstein, H. C. Pant, M. Brady, R. Sriram, S. A. Hassan; J. Comp. Chem. 36, 983 (2015)
Role of Albumin in the Formation and Stabilization of Nanoparticle Aggregates in Serum Studied by Continuous Photon Correlation Spectroscopy and Multiscale Computer Simulations
A. Bhirde, S. A. Hassan, E. Harr, and X. Chen; J. Phys. Chem. C 118, 16199 (2014)
Implicit Treatment of Solvent Dispersion Forces in Protein Simulations
S. A. Hassan; J. Comput. Chem. 35, 1621 (2014)
Human Prolactin Receptor: Impact of Subdomain D1 of the Short-Form Variant on its Inhibitory Action on Prolactin-Induced Function of the Long Form of the Receptor
J. H. Kang, S. A. Hassan, P. Zhao, C. H. Tsai-Morris, and M. L. Dufau; Biochim. Biophys. Acta 1840, 2272 (2014)
** Zirconium-89 PET Imaging Agent for Cancer
F. Guerard, Y. S. Lee, and M. W. Brechbiel; U.S. Patent Application No. 61/779016
Rational Design, Synthesis, and Evaluation of Tetrahydroxamic Acid Chelators for Stable Complexation of Zirconium(IV)
F. Guerard, Y. S. Lee, and M. W. Brechbiel; Chem. Eur. J. 20, 5584 (2014)
Drastic neofunctionalization associated with evolution of the timezyme AANAT 500 Mya
J. Falcon, S. L. Coon, L. Besseau, D. Cazamea-Catalan, M. Fuentes, E. Magnanou, C.-H. Paulin, G. Boeuf, S. Sauzet, E. H. Jorgensen, S. Mazan, Y. I. Wolf, E. V. Koonin, P. J. Steinbach, S. Hyodo, and D. C. Klein; Proc. Natl. Acad. Sci. USA 111, 314 (2014)
Specific and Non-Specific Protein Association in Solution: Computation of Solvent Effects and Prediction of First-Encounter Modes for Efficient Configurational-Bias Monte Carlo Simulations
A. Cardone, H. Pant, and S. A. Hassan; J. Phys. Chem. B 117, 12360 (2013)
** Zirconium-89 PET Imaging Agent for Cancer
F. Guerard, Y. S. Lee, and M. W. Brechbiel; Foreign, PCT Patent Application No. PCT/US2014/24048
Investigation of Zr(IV) and 89Zr(IV) complexation with hydroxamates: progress towards designing a better chelator than desferrioxamine B immuno-PET imaging
F. Guerard, Y. S. Lee, R. Tripier, L. P. Szajek, J. R. Deschamps, and M. W. Brechbiel; Chem. Commun. 49, 1002 (2013)
Z and E rotamers of N-formyl-1-bromo-4-hydroxy-3-methoxy-morphinan-6-one and their intercoversion studied by 1H/13C NMR spectroscopy and quantum chemical calculations
A. Sulima A, K. Cheng, A. E. Jacobson, K. Rice, K. Gawrisch, and Y. S. Lee; Magn. Reson. Chem. 51, 82 (2013)
Self-consistent Treatment of the Local Dielectric Permittivity and Electrostatic Potential in Solution for Polarizable Macromolecular Force Fields
S. A. Hassan; J. Chem. Phys. 137, 7 (2012)
Identifying Protein Kinase Target Preferences using Mass Spectrometry
J. Douglass, R. Gunaratne, D. Bradford, F. Saeed, J. D. Hoffert, P. J. Steinbach, M. A. Knepper, and T. Pisitkun; Am. J. Physiol. Cell Physiol. 303, C715 (2012)
Molecular and Biochemical Characterization of a Unique Mutation in CCS, the Human Copper Chaperone to Superoxide Dismutase
P. Huppke, C. Brendel, G. C. Korenke, I. Marquardt, A. Donsante, L. Yi, J. D. Hicks, P. J. Steinbach, C. Wilson, O. Elpeleg, L. B. Moller, J. Christodoulou, S. G. Kaler, and J. Gartner; Human Mutation 33, 1207 (2012)
Filtering Artifacts from Lifetime Distributions when Maximizing Entropy using a Bootstrapped Model
P. J. Steinbach; Anal. Biochem. 427, 102 (2012)
Solution Structures of the Prototypical 18 kDa Translocator Protein Ligand, PK 11195, elucidated with 1H/13C-NMR Spectroscopy and Quantum Chemistry
Y. S. Lee, F. G. Simeon, E. Briard, and V. W. Pike; ACS. Chem. Neurosci. 3, 325 (2012)
Probes for Narcotic receptor Mediated Phenomena. 44. Synthesis of an N-substituted 4-hydroxy-5-(3-hydroxyphenyl)morphan with High Affinity and Selective Antaginist Activity
M. R. Iyer, Y. S. Lee, J. R. Deschamps, C. M. Dersch, R. B. Rothman, A. E. Jacobson, and K. C. Rice; Eur. J. Med. Chem. 50, 44 (2012)
Structure of Ddn, the Deazaflavin-dependent Nitroreductase from Mycobacterium Tuberculosis involved in Bioreductive Activation of PA-824
S. E. Cellitti, J. Shaffer, D. H. Jones, T. Mukherjee, M. Gurumurthy, B. Bursulaya, H. I. Boshoff, I. Choi, A. Nayyar, Y. S. Lee, J. Cherian, P. Niyomrattanakit, T. Dick, U. H. Manjunatha, C. E. Barry III, G. Spraggon, and B. H. Geierstanger; Structure 20, 101 (2012)
Substrate Specificity of the Deazaflavin-Dependent Nitroreductase (Ddn) from Mycobacterium Tuberculosis Responsible for the Bioreductive Activation of Bicyclic Nitroimidazoles
M. Gurumurthy, T. Mukherjee, C. S. Dowd, R. Singh, P. Niyomrattanakit, J. A. Tay, A. Nayyar, Y. S. Lee, J. Cherian, H. I. Boshoff, T. Dick, C. E. Barry III, and U. H. Manjunatha; FEBS Journal 279, 113 (2012)
* In Silico Approaches to Structure and Function of Cell Components and their Assemblies: Molecular Electrostatics and Solvent Effects
S. A. Hassan and E. L. Mehler; in Comprehensive Biophysics, Academic Press (2012)
Water-exclusion and Liquid-structure Forces in Implicit Solvation
S. A. Hassan and P. J. Steinbach; J. Phys. Chem. B 115, 14668 (2011)
Structure.Activity Relationships of Antitubercular Nitroimidazoles. 3. Exploration of the Linker and Lipophilic Tail of ((S)-2-Nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl)-(4-trifluoromethoxybenzyl)amine (6-Amino PA-824)
J. Cherian et al.; J. Med. Chem. 54, 5639 (2011)
Probes for Narcotic Receptor Mediated Phenomena. 41. Unusual Inverse mu-agonists and Potent mu-opioid Antagoinists by Modification of the N-substituent in Enatiomeric 5-(3-hydroxyphenyl)morphans
K. Cheng, Y. S. Lee YS, R. B. Rothman, C. M. Dersch, R. W. Bittamn, A. E. Jacobson, and K. C. Rice; J.Med. Chem. 54, 957 (2011)
Microscopic Mechanism of Nanocrystal Formation from Solution by Cluster Aggregation and Coalescence
S. A. Hassan, J. Chem. Phys. 134, 114508 (2011)
Structural and Dynamic Determinants of Ligand Binding and Regulation of Cyclin-dependent Kinase 5 by Pathological Activator p25 and Inhibitory Peptide CIP
A. Cardone, S. A. Hassan, R. W. Albers, R. D. Sriram, and H. C. Pant; J. Mol. Biol. 401, 478 (2010)
Conformational Structure and Energetics of 2-methylphenyl(2'-methoxyphenyl)Iodonium Chloride: Evidence for Solution Clusters
Y. S. Lee, M. Hodoscek J. H. Chun, and V. W. Pike; Chem. E. J. 16, 10248 (2010)
Fast and High-Yield Microreactor Syntheses of ortho-Substituted [18F]Fluoroarenes from Reactions of [18F]Fluoride Ion with Diaryliodonium Salts
J. H. Chun, S. Liu, Y. S. Lee, and V. W. Pike; J. Org. Chem. 75, 3332 (2010)
Probes for Narcotic Receptor Mediated Phenomena. 40. N-substituted cis-4a-ethyl-1,2,3,4,4a,9a-hexahydrobenzofuro[2,3-c]pyridin-8-ols
M. R. Iyer, Y. S. Lee, J. R. Deschamps, R. B. Rothman, C. M. Dersch, A. E. Jacobson, and K. C. Rice; Bioorg. Med. Chem. 18, 91 (2010)
The Tensin-3 Protein, Including its SH2 Domain, is Phosphorylated by Src and Contributes to Tumorigenesis and Metastasis
X. Qian, G. Li, W. C. Vass, A. Papageorge, R. C. Walker, L. Asnaghi, P. J. Steinbach, G. Tosato, K. Hunter, and D. R. Lowy; Cancer Cell 16, 246 (2009)
Probes for Narcotic Receptor Mediated Phenomena. 39.1 Enantiomeric N-substituted Benzofurol[2,3-c]pyridin-6-ols: Synthesis and Topological Relationship to Oxide-bridged Phenylmorphans
Y. Zhang, Y. S. Lee, R. Rothman, C. Dersch, J. Deschamps, A. Jacobson, and K. Rice; J. Med. Chem. 52, 7570 (2009)
Transglutaminase-1 (TGM1) Gene Mutations in Autosomal Recessive Congenital Ichthyosis: Summary of Mutations (Including 23 Novel) and Modeling of TGase-1
M. L. Herman, S. Farasat, P. J. Steinbach, M. H. Wei, O. Toure, P. Fleckman, P. Blake, S. J. Bale, J. R. Toro; Human Mutation 30, 537 (2009)
Intramolecular Disulfide Bridges of the Prolactin Receptor Short Form are required for its Inhibitory Action on the Function of the Long Form of the Receptor
Y. L. Xie, S. A. Hassan, A. M. Qazi, C. H. Tsai-Morris, and M. L. Dufau; Mol. Cell. Biol. 29, 2546 (2009)
* Modeling Aqueous Solvent Effects through Local Properties of Water
S. A. Hassan and E. L. Mehler; in Modeling Solvent Environments, Ed. M. Feig, Wiley-VCH (2009)
Morphology of Ion Clusters in Aqueous Electrolytes
S. A. Hassan; Phys. Rev. E 77, 031501 (2008)
Evidence that Proline Focuses Movement of the Floppy Loop of Arylalkylamine N-Acetyltransferase
J. Pavlicek, S. L. Coon, S. Ganguly, J. Weller, S. A. Hassan, D. L. Sackett, and D. C. Klein; J. Biol. Chem. 283, 14552 (2008)
Computer Simulation of Ion Cluster Speciation in Concentrated Aqueous Solutions at Ambient Conditions
S. A. Hassan; J. Phys. Chem. B 112, 10573 (2008)
Design of Drug-Resistant Alleles of Type-III Phosphatidylinositol 4-Kinases using Mutagenesis and Molecular Modeling
A. Balla, G. Tuymetova, B. Toth, Z. Szentpetery, X. Zhao, Z. A. Knight, K. Shokat, P. J. Steinbach, and T. Balla; Biochemistry 47, 1599 (2008)
Identification of the Transition States in the Inversion of 1,4-Benzodiazepines with the Ab-Initio Replica Path Method
Y. S. Lee, V. W. Pike, M. Hodoscek; J. Phys. Chem. A 112, 1604 (2008)
Synthesis and Pharmacological Effects of the Enantiomers of the N-phenethyl Analogues of the Ortho and Para e- and f-oxide-bridged Phenylmorphans
J. Zezula, L. B. Singer, A. K. Przybyl, A. Hashimoto, C. M. Dersch, R. B. Rothman, J. R. Deschamps, Y. S. Lee, A. E. Jacobson, K. C. Rice; Org. Biomol. Chem. 6, 2868 (2008)
Probes for Narcotic Receptor Mediated Phenomena. 37. Synthesis and Opioid Binding Affinity of the Final Pair of Oxide-bridged Phenylmorphans, rac-(4R,6aS,11bR)-3-Methyl-2,3,4,5,6,6a-hexahydro-1H-4,11b-methanobenzofuro[3,2-d]azocine-8-ol and -10-ol, the ortho-b and para-b Isomers and their N-Phenethyl Analogs
M. Kurimura, H. Liu, A. Sulima, A. Hashimoto, A. K. Przybyl, J. R. Deschamps, C. M. Dersch, R. B. Rothman, Y. S. Lee, A. E. Jacobson, K. C Rice; J. Med. Chem. 51, 7866 (2008)
Targeted Deletion in the beta20-beta21 Loop of HIV Envelope Glycoprotein gp120 Exposes the CD4 Binding Site for Antibody Binding
I. Berkower, C. Patel, Y. Ni, K. Virnik, Z. Xiang, and A. Spadacini; Virology 377, 330 (2008)
Liquid-Structure Forces and Electrostatic Modulation of Biomolecular Interactions in Solution
S. A. Hassan; J. Phys. Chem. B 111, 227 (2007)
Prediction of Side-Chain Conformations on Protein Surfaces
Z. Xiang, P. J. Steinbach, M. P. Jacobson, R. A. Friesner, and B. Honig; Proteins 66, 814 (2007)
Probes for Narcotic Receptor Mediated Phenomena. 34. Synthesis and Structure-Activity Relationships of a Potent mu-Agonist gamma-Antagonist and an Exceedingly Potent Antinociceptive in the Enantiomeric C9-Substituted 5-(3-Hydroxyphenyl)-N-phenylethylmorphan Series
A. C. Hiebel, Y. S. Lee, E. Bilsky, D. Giuvelis, J. R. Deschamps, D. A. Parrish, M. D. Aceto, E. L. May, L. S. Harris, A. Coop, A. E. Jacobson, K. C. Rice; J. Med. Chem. 50, 3765 (2007)
Loss of Hsp90 Association up-Regulates Src-dependent ErbB2 Activity
W. Xu, X. Yuan, K. Beebe, Z. Xiang, and L. Neckers; Mol. Cell. Biol. 27, 220 (2007)
Ab initio Computer Modeling of Loops in G-protein Coupled Receptors: Lessons from the Crystal Structure of Rhodopsin
E. L. Mehler, S. A. Hassan, S. Kortagere, and H. Weinstein; Proteins 64, 673 (2006)
Effects of Electric Fields on Proton Transport through Water Chains
S. A. Hassan, G. Hummer, and Y. S. Lee; J. Chem. Phys. 124, 204510 (2006)
Biological Effect of a Novel Mutation in the Third Leucine-Rich Repeat of Human Luteinizing Hormone Receptor
M. Y. K. Leung, P. J. Steinbach, D. Bear, V. Baxendale, P.Y. Fechner, O. M. Rennert, and W. Y. Chan; Mol. Endocrinol. 20, 2493 (2006)
Fumarate Hydratase Enzyme Activity in Lymphoblastoid Cells and Fibroblasts of Individuals in Families with Hereditary Leiomyomatosis and Renal Cell Cancer
M. Pithukpakorn, M. H. Wei, O. Toure, P. J. Steinbach, G. M. Glenn, B. Zbar, W. M. Linehan, and J. R. Toro; J. Med. Genet. 43, 755 (2006)
* Advances in Homology Protein Structure Modeling
Z. Xiang; Curr. Prot. Pept. Sci. 7, 217 (2006)
* Computer Simulations of Protein-Ligand Interaction: Challenges and Applications
S. A. Hassan, L. Gracia, G. Vasudevan, and P. J. Steinbach; in Methods in Molecular Biology, Ed. U. Nienhaus, Humana Press (2005)
Long Dynamics Simulations of Proteins using Atomistic Force fields and a Continuum Representation of Solvent Effects: Calculation of Structural and Dynamic Properties
X. Li, S. A. Hassan and E. L. Mehler; Proteins 60, 464 (2005)
From Quantum Chemistry and the Classical Theory of Polar Liquids to Continuum Approximations in Molecular Mechanics Calculations
S. A. Hassan and E. L. Mehler; Int. J. Quantum Chem. 102, 986 (2005)
Amino Acid Side Chain Interactions in the Presence of Salts
S. A. Hassan; J. Phys. Chem. B 109, 21989 (2005)
Eucharyotic Ribonucleases H1 Act Processively by Interactions through the Duplex RNA-binding Domain
S. A. Gaidamakov, I. I. Gorshkova, P. Schuck, P. J. Steinbach, H. Yamada, S. M. Cerritelli, and R. J. Crouch; Nucl. Acids Res. 33, 2166 (2005)
Polyproline and the Spectroscopic Ruler Revisited with Single-Molecule Fluorescence
B. Schuler, E. A. Lipman, P. J. Steinbach, M. Kumke, and W. A. Eaton; Proc. Natl. Acad. Sci. USA 102, 2754 (2005)
Surface Charge and Hydrophobicity determine ErbB2 binding to the HSP90 Chaperone Complex
W. Xu, X. Yuan, Z. Xiang, E. Mimmaugh, M. Marcu, and L. Neckers; Nature Struct. Mol. Biol. 12, 120 (2005)
Mechanistic Hypotheses of Structure-Function Relations of Integrin aIIb3 based on a Refined Three-Dimensional Model
M. Filizola, S. A. Hassan, A. Artoni, B. S. Coller, and H. Weinstein; J. Biol. Chem. 279, 24624 (2004)
Intermolecular Potentials of Mean Force of Amino Acid Side Chain Interactions in Aqueous Medium
S. A. Hassan; J. Phys. Chem. B 108, 19501 (2004)
Exploring Peptide Energy Landscapes: A Test of Force Fields and Implicit Solvent Models
P. J. Steinbach; Proteins 57, 665 (2004)
Mutation in the Leucine-rich Repeat C-flanking Region of Platelet Glycoprotein Ib-beta Impairs Assembly of von Willebrand Factor Receptor
J. Tang, S. Stern-Nezer, P. C. Liu, L. Matyakhina, M. Riordan, N. L. C. Luban, P. J. Steinbach and S. G. Kaler; Thromb. Haemost. 92, 75 (2004)
Dynamics of Proton Transfer in Bacteriorhodopsin
Y. S. Lee and M. Krauss; J. Am. Chem. Soc. 126, 2225 (2004)
Quantum Chemical Calculations and Mutational Analysis Suggest Heat Shock Protein 90 Catalyzes Trans-Cis Isomerization of Geldanamycin
Y. S. Lee, M. G. Marcu and L. Neckers; Chem. Biol. 11, 991 (2004)
Structure and Reaction in the Active Site of Mammalian Adenylyl Cyclase
Y. S. Lee and M. Krauss; J. Phys. Chem. B 108, 4508 (2004)
Reversible Proton Transfer Dynamics in Bacteriorhodopsin
Y. S. Lee and M. Krauss; J. Mol. Struct. 700, 243 (2004)
* The Rules of Attraction
L. Neckers and Y. S. Lee; Nature 106, 357 (2003)
Exploring the QM/MM Replica Method: A Pathway Optimization of the Chorismate to Prephenate Claisen Rearrangement Catalyzed by Chorismate Mutase
H. L. Woodcock, M. Hodoscek, P. Sherwood, Y. S. Lee, H. F. Schafer III, and B. R. Brooks; Theor. Chem. Acc. 109, 140 (2003)
Hydrogen Bonding Interactions between Aldose Reductase Complexed with NADP(H) and Inhibitor Tolrestat Studied by Molecular Dynamics Simulations and Binding Assay
Y. S. Lee, M. Hodoscek, P. F. Kador, and K. Sugiyama; Chem-Biol Interact. 143, 307 (2003)