Publications

  • Joshi, M, Burton, RA, Craddock, B, Lipchick, A, Mo, H, Parker, L, Miller, WT & Post, CB. (2017) New perspective on tyrosine kinase substrate recognition from NMR and ensemble molecular dynamics on Src kinase. submitted.
  • Mo, H, Harwood, JS, Yang, D & Post, CB. (2017) A simple method for NMR t1 noise suppression. J. Magn. Res. 276: 43-50. [doi]    
  • Skeel, RD, Zhao, R & Post, CB. (2017) A minimization principle for transitions paths of maximum flux for collective variables. Theor. Chem. Accts. 136: 1-14. [doi]
  • Roy, A, Hua, DP & Post, CB. (2016) Analysis of multi-domain protein dynamics. J. Chem. Theory Comput. 12: 274–280. [doi] [pdf]
  • Feng, C & Post, CB. (2016) Insights into the allosteric regulation of Syk association with receptor ITAM, a multi-state equilibrium. Phys. Chem. Chem. Phys. 18: 5807-5818. [doi] [pdf]
  • Hua, DP, Huang, H, Roy, A & Post, CB. (2016) Evaluating the dynamics and electrostatic interactions of folded proteins in implicit solvents. Protein Science 25: 204-218. [doi] [pdf]
  • Ysselstein, D, Joshi, M, Mishra, V, Griggs, AM, Asiago, JM, McCabe, GP, Stanciu, LA, Post, CB & Rochet, J-C. (2015) Effects of impaired membrane interactions on α-synuclein aggregation and neurotoxicity. Neurobiology of Disease 79: 150-163. [doi] [pdf]
  • Kuhn, RJ, Dowd, KA, Beth Post, C & Pierson, TC. (2015) Shake, rattle, and roll: Impact of the dynamics of flavivirus particles on their interactions with the host. Virology 479–480: 508-517. doi: 10.1016/j.virol.2015.03.025. [doi] [pdf]
  • Roy, A, Hua, DP, Ward, JM & Post, CB. (2014) Relative Binding Enthalpies from Molecular Dynamics Simulations Using a Direct Method. Journal of Chemical Theory and Computation (Special Issue on Free Energy) 10: 2759-2768. [doi] [pdf]
  • Yu, S, Huang, H, Iliuk, A, Wang, W-H, Jayasundera, KB, Tao, WA, Post, CB & Geahlen, RL. (2013) Syk Inhibits the Activity of Protein Kinase A by Phosphorylating Tyrosine 330 of the Catalytic Subunit. Journal of Biological Chemistry 288: 10870-10881. [doi] [pdf]
  • Chen, C-H, Piraner, D, Gorenstein, NM, Geahlen, RL & Beth Post, C. (2013) Differential recognition of syk-binding sites by each of the two phosphotyrosine-binding pockets of the Vav SH2 domain. Biopolymers 50th Anniversary Special Issue 99: 897-907. [doi] [pdf]
  • Roy, A & Post, CB. (2012) Long-distance correlations of rhinovirus capsid dynamics contribute to uncoating and antiviral activity. Proc Natl Acad Sci U S A 109: 5271-5276. [doi] [pdf]
  • Roy, A & Post, CB. (2012) Detection of Long-Range Concerted Motions in Protein by a Distance Covariance. Journal of Chemical Theory and Computation 8: 3009-3014. [doi] [pdf]
  • Huang, H, Zhao, R, Dickson, BM, Skeel, RD & Post, CB. (2012) αC helix as a switch in the conformational transition of Src/CDK-like kinase domains. J Phys Chem B 116: 4465-4475. [doi] [pdf]
  • Dickson, BM, Huang, H & Post, CB. (2012) Unrestrained Computation of Free Energy along a Path. J Phys Chem B 116: 11046-11055. [doi] [pdf]
  • Dadarlat, VM, Gorenstein, LA & Post, CB. (2012) Prediction of protein relative enthalpic stability from molecular dynamics simulations of the folded and unfolded States. Biophys J 103: 1762-1773. [doi] [pdf]
  • Yuwen, T, Post, CB & Skrynnikov, NR. (2011) Domain cooperativity in multidomain proteins: what can we learn from molecular alignment in anisotropic media? J Biomol NMR 51: 131-150. [doi] [pdf]
  • Roy, A & Post, CB. (2011) Microscopic Symmetry Imposed by Rotational Symmetry Boundary Conditions in Molecular Dynamics Simulation. J Chem Theory Comput 7: 3346-3353. [doi] [pdf]
  • Lundgaard, GL, Daniels, NE, Pyndiah, S, Cassimere, EK, Ahmed, KM, Rodrigue, A, Kihara, D, Post, CB & Sakamuro, D. (2011) Identification of a novel effector domain of BIN1 for cancer suppression. J Cell Biochem 112: 2992-3001. [doi] [pdf]
  • Chen, CH, Martin, VA, Gorenstein, NM, Geahlen, RL & Post, CB. (2011) Two closely spaced tyrosines regulate NFAT signaling in B cells via Syk association with Vav. Mol Cell Biol 31: 2984-2996. [doi] [pdf]
  • Ward, JM, Gorenstein, NM, Tian, J, Martin, SF & Post, CB. (2010) Constraining binding hot spots: NMR and molecular dynamics simulations provide a structural explanation for enthalpy-entropy compensation in SH2-ligand binding. J Am Chem Soc 132: 11058-11070. [doi] [pdf]
  • Taylor, GM, Ma, L, Vogt, VM & Post, CB. (2010) NMR relaxation studies of an RNA-binding segment of the rous sarcoma virus gag polyprotein in free and bound states: a model for autoinhibition of assembly. Biochemistry 49: 4006-4017. [doi] [pdf]
  • Kularatne, SA, Zhou, Z, Yang, J, Post, CB & Low, PS. (2009) Design, synthesis, and preclinical evaluation of prostate-specific membrane antigen targeted (99m)Tc-radioimaging agents. Mol Pharm 6: 790-800. [doi] [pdf]
  • Huang, H, Ozkirimli, E & Post, CB. (2009) A Comparison of Three Perturbation Molecular Dynamics Methods for Modeling Conformational Transitions. J Chem Theory Comput 5: 1301-1314. [doi] [pdf]
  • Brooks, BR, Brooks, CL, 3rd, Mackerell, AD, Jr., Nilsson, L, Petrella, RJ, Roux, B, Won, Y, Archontis, G, Bartels, C, Boresch, S, Caflisch, A, Caves, L, Cui, Q, Dinner, AR, Feig, M, Fischer, S, Gao, J, Hodoscek, M, Im, W, Kuczera, K, Lazaridis, T, Ma, J, Ovchinnikov, V, Paci, E, Pastor, RW, Post, CB, Pu, JZ, Schaefer, M, Tidor, B, Venable, RM, Woodcock, HL, Wu, X, Yang, W, York, DM & Karplus, M. (2009) CHARMM: the biomolecular simulation program. J Comput Chem 30: 1545-1614. [doi] [pdf]
  • Zhou, Z, Khaliq, M, Suk, JE, Patkar, C, Li, L, Kuhn, RJ & Post, CB. (2008) Antiviral compounds discovered by virtual screening of small-molecule libraries against dengue virus E protein. ACS Chem Biol 3: 765-775. [doi] [pdf]
  • Zhang, Y, Oh, H, Burton, RA, Burgner, JW, Geahlen, RL & Post, CB. (2008) Tyr130 phosphorylation triggers Syk release from antigen receptor by long-distance conformational uncoupling. Proc Natl Acad Sci U S A 105: 11760-11765. [doi] [pdf]
  • Ozkirimli, E, Yadav, SS, Miller, WT & Post, CB. (2008) An electrostatic network and long-range regulation of Src kinases. Protein Sci (accelerated article) 17: 1871-1880. [doi] [pdf]
  • Li, Z, Khaliq, M, Zhou, Z, Post, CB, Kuhn, RJ & Cushman, M. (2008) Design, synthesis, and biological evaluation of antiviral agents targeting flavivirus envelope proteins. J Med Chem 51: 4660-4671. [doi] [pdf]
  • Dadarlat, VM & Post, CB. (2008) Contribution of charged groups to the enthalpic stabilization of the folded states of globular proteins. J Phys Chem B 112: 6159-6167.  [doi] [pdf]
  • Ozkirimli, E & Post, CB. (2006) Src kinase activation: A switched electrostatic network. Protein Sci 15: 1051-1062. [doi] [pdf]
  • Jao, SC, English Ospina, SM, Berdis, AJ, Starke, DW, Post, CB & Mieyal, JJ. (2006) Computational and mutational analysis of human glutaredoxin (thioltransferase): probing the molecular basis of the low pKa of cysteine 22 and its role in catalysis. Biochemistry 45: 4785-4796. [doi] [pdf]
  • Groesch, TD, Zhou, F, Mattila, S, Geahlen, RL & Post, CB. (2006) Structural basis for the requirement of two phosphotyrosine residues in signaling mediated by Syk tyrosine kinase. J Mol Biol 356: 1222-1236. [doi] [pdf]
  • Dadarlat, VM & Post, CB. (2006) Decomposition of protein experimental compressibility into intrinsic and hydration shell contributions. Biophys J 91: 4544-4554. [doi] [pdf]
  • Burton, RA, Mattila, S, Taparowsky, EJ & Post, CB. (2006) B-myc: N-terminal recognition of myc binding proteins. Biochemistry 45: 9857-9865. [doi] [pdf]
  • Wilkinson, TA, Tellinghuisen, TL, Kuhn, RJ & Post, CB. (2005) Association of sindbis virus capsid protein with phospholipid membranes and the E2 glycoprotein: implications for alphavirus assembly. Biochemistry 44: 2800-2810. [doi] [pdf]
  • Moon, KD, Post, CB, Durden, DL, Zhou, Q, De, P, Harrison, ML & Geahlen, RL. (2005) Molecular basis for a direct interaction between the Syk protein-tyrosine kinase and phosphoinositide 3-kinase. J Biol Chem 280: 1543-1551. [doi] [pdf]
  • Li, Y, Zhou, Z & Post, CB. (2005) Dissociation of an antiviral compound from the internal pocket of human rhinovirus 14 capsid. Proc Natl Acad Sci U S A 102: 7529-7534. [doi] [pdf]
  • Ma, L, Jones, CT, Groesch, TD, Kuhn, RJ & Post, CB. (2004) Solution structure of dengue virus capsid protein reveals another fold. Proc Natl Acad Sci U S A 101: 3414-3419. [doi] [pdf]
  • Post, CB. (2003) Exchange-transferred NOE spectroscopy and bound ligand structure determination. Curr Opin Struct Biol 13: 581-588. [doi] [pdf]
  • Jones, CT, Ma, L, Burgner, JW, Groesch, TD, Post, CB & Kuhn, RJ. (2003) Flavivirus capsid is a dimeric alpha-helical protein. J Virol 77: 7143-7149156156. [doi] [pdf]
  • Dadarlat, VM & Post, CB. (2003) Adhesive-cohesive model for protein compressibility: an alternative perspective on stability. Proc Natl Acad Sci U S A 100: 14778-14783. [doi] [pdf]
  • Zabell, AP & Post, CB. (2002) Docking multiple conformations of a flexible ligand into a protein binding site using NMR restraints. Proteins 46: 295-307. [doi] [pdf]
  • Zabell, AP & Post, CB. (2002) Intermolecular relaxation has little effect on intra-peptide exchange-transferred NOE intensities. J Biomol NMR 22: 303-315. [doi] [pdf]
  • Post, CB. (2002) Transition States: Substrate-induced Conformational Transitions. pp.  In Encyclopedia of Life Sciences, Wiley. [doi] [pdf]
  • Speelman, B, Brooks, BR & Post, CB. (2001) Molecular dynamics simulations of human rhinovirus and an antiviral compound. Biophys J 80: 121-129. [doi] [pdf]
  • Post, C & Dadarlat, V. (2001) Molecular Dynamics Simulations of Biological Macromolecules. pp. 489-495 In International Tables for Crystallography.  Crystallography of Biological Macromolecules. (eds. M. Rossmann, and E. Arnold), Kluwer Academic, London.
  • Dadarlat, VM & Post, CB. (2001) Insights into protein compressibility from molecular dynamics simulations. Journal of Physical Chemistry B 105: 715-724. [doi] [pdf]
  • Wilkinson, TA, Yin, J, Pidgeon, C & Post, CB. (2000) Alkylation of cysteine-containing peptides to mimic palmitoylation. J Pept Res 55: 140-147. [doi] [pdf]
  • Phelps, DK, Speelman, B & Post, CB. (2000) Theoretical studies of viral capsid proteins. Curr Opin Struct Biol 10: 170-173. [doi] [pdf]
  • Kingston, RL, Fitzon-Ostendorp, T, Eisenmesser, EZ, Schatz, GW, Vogt, VM, Post, CB & Rossmann, MG. (2000) Structure and self-association of the Rous sarcoma virus capsid protein. Structure 8: 617-628. [doi] [pdf]
  • Gaul, BS, Harrison, ML, Geahlen, RL, Burton, RA & Post, CB. (2000) Substrate recognition by the Lyn protein-tyrosine kinase. NMR structure of the immunoreceptor tyrosine-based activation motif signaling region of the B cell antigen receptor. J Biol Chem 275: 16174-16182. [doi] [pdf]
  • Eisenmesser, EZ, Zabell, AP & Post, CB. (2000) Accuracy of bound peptide structures determined by exchange transferred nuclear Overhauser data: a simulation study. J Biomol NMR 17: 17-32. [doi] [pdf]
  • Post, CB, Gaul, BS, Eisenmesser, EZ & Schneider, ML. (1999) NMR structure of phospho-tyrosine signaling complexes. Med Res Rev 19: 295-305. [doi] [pdf]
  • Pomes, R, Eisenmesser, E, Post, CB & Roux, B. (1999) Calculating excess chemical potentials using dynamic simulations in the fourth dimension. Journal of Chemical Physics 111: 3387-3395. [doi] [pdf]
  • Phelps, DK & Post, CB. (1999) Molecular dynamics investigation of the effect of an antiviral compound on human rhinovirus. Protein Sci 8: 2281-2289. [doi] [pdf]
  • Reddy, VS, Giesing, HA, Morton, RT, Kumar, A, Post, CB, Brooks, CL, 3rd & Johnson, JE. (1998) Energetics of quasiequivalence: computational analysis of protein-protein interactions in icosahedral viruses. Biophys J 74: 546-558. [doi] [pdf]
  • Phelps, DK, Rossky, PJ & Post, CB. (1998) Influence of an antiviral compound on the temperature dependence of viral protein flexibility and packing: a molecular dynamics study. J Mol Biol 276: 331-337. [doi] [pdf]
  • Eisenmesser, EZ & Post, CB. (1998) Insights into tyrosine phosphorylation control of protein-protein association from the NMR structure of a band 3 peptide inhibitor bound to glyceraldehyde-3-phosphate dehydrogenase. Biochemistry 37: 867-877. [doi] [pdf]
  • Vincent, SJ, Zwahlen, C, Post, CB, Burgner, JW & Bodenhausen, G. (1997) The conformation of NAD+ bound to lactate dehydrogenase determined by nuclear magnetic resonance with suppression of spin diffusion. Proc Natl Acad Sci U S A 94: 4383-438820731. [doi] [pdf]
  • Zheng, J & Post, CB. (1996) Variation in protein indirect relaxation effects in one- and two-dimensional exchange-transferred Overhauser experiments. Journal of Physical Chemistry 100: 2675-2680. [doi] [pdf]
  • Zhang, Z, Post, CB & Smith, DL. (1996) Amide hydrogen exchange determined by mass spectrometry: application to rabbit muscle aldolase. Biochemistry 35: 779-791. [doi] [pdf]
  • Young, L & Post, CB. (1996) Catalysis by entropic guidance from enzymes. Biochemistry (New Concepts article) 35: 15129-15133. [doi] [pdf]
  • Post, CB & Schneider, ML. (1996) Phosphotyrosyl peptide-enzyme complexes: How much structure can we get from transferred NOE’s? In NMR as a Structural Tool for Macromolecules: Current Status and Future Directions, [Proceedings of an International Symposium on NMR as a Structural Tool for Macromolecules: Current Status and Future Directions], Indianapolis, Oct. 30-Nov. 1, 1994, pp. 91-101. [doi] [pdf]
  • Karplus, M & Post, CB. (1996) Simulations of lysozyme: internal motions and the reaction mechanism, 1996/01/01 ed. [doi] [pdf]
  • Schneider, ML & Post, CB. (1995) Solution structure of a band 3 peptide inhibitor bound to aldolase: a proposed mechanism for regulating binding by tyrosine phosphorylation. Biochemistry 34: 16574-16584. [doi] [pdf]
  • Post, CB & Ray, WJ, Jr. (1995) Reexamination of induced fit as a determinant of substrate specificity in enzymatic reactions. Biochemistry (New Concepts article) 34: 15881-15885. [doi] [pdf]
  • Phelps, DK & Post, CB. (1995) A novel basis of capsid stabilization by antiviral compounds. J Mol Biol 254: 544-551. [doi] [pdf]
  • Post, CB, Young, L & Zheng, J. (1994) Conformational Equilibrium of Dihydronicotinamide in Ldh-Nadh. Pure and Applied Chemistry 66: 83-88. [link]
  • Post, CB. (1994) Characterization of enzyme-complex formation by analysis of nuclear magnetic resonance line shapes. pp. 438-446 In Methods Enzymol, 1994/01/01 ed. [doi] [pdf]
  • Zheng, J & Post, CB. (1993) Protein Indirect Relaxation Effects in Exchange-Transferred Noesy by a Rate-Matrix Analysis. Journal of Magnetic Resonance Series B 101: 262-270. [doi] [pdf]
  • Young, L & Post, CB. (1993) Free-Energy Calculations Involving Internal Coordinate Constraints to Determine Puckering of a 6-Membered Ring Molecule. Journal of the American Chemical Society 115: 1964-1970. [doi] [pdf]
  • Ray, WJ, Jr., Post, CB & Puvathingal, JM. (1993) Reaction of the isosteric methylenephosphonate analog of alpha-D-glucose 1-phosphate with phosphoglucomutase. Induced-fit specificity revisited. Biochemistry 32: 38-47. [doi] [pdf]
  • Ray, WJ, Jr., Post, CB, Liu, Y & Rhyu, GI. (1993) Structural changes at the metal ion binding site during the phosphoglucomutase reaction. Biochemistry 32: 48-57. [doi] [pdf]
  • Post, CB. (1992) Internal motional averaging and three-dimensional structure determination by nuclear magnetic resonance. J Mol Biol 224: 1087-1101. [doi] [pdf]
  • Meadows, RP, Kaluarachchi, K, Post, CB & Gorenstein, DG. (1991) Just how accurate are structures determined from 2D NOESY spectra? The MORASS of an answer. Bull. Magn. Reson. 13: 22-48. [pdf]
  • Ray, WJ, Jr. & Post, CB. (1990) The oxyvanadium constellation in transition-state-analogue complexes of phosphoglucomutase and ribonuclease. Structural deductions from electron-transfer spectra. Biochemistry 29: 2779-2789. [doi] [pdf]
  • Ray, WJ, Jr., Burgner, JW, 2nd & Post, CB. (1990) Characterization of vanadate-based transition-state-analogue complexes of phosphoglucomutase by spectral and NMR techniques. Biochemistry 29: 2770-2778. [doi] [pdf]
  • Post, CB, Meadows, RP & Gorenstein, DG. (1990) On the Evaluation of Interproton Distances for 3-Dimensional Structure Determination by Nmr Using a Relaxation Rate Matrix Analysis. Journal of the American Chemical Society 112: 6796-6803. [doi] [pdf]
  • Post, CB, Dobson, CM & Karplus, M. (1990) Lysozyme Hydrolysis of Beta-Glycosides – a Consensus between Binding Interactions and Mechanism. pp. 377-388 In Computer Modeling of Carbohydrate Molecules. (eds. A.D. French, and J.W. Brady), ACS, Washington, DC. [doi] [pdf]
  • Gorenstein, DG, Meadows, RP, Metz, JT, Nikonowicz, E & Post, CB. (1990) Phosphorus-31 and proton two-dimensional NMR and NOESY-distance restrained molecular dynamics methodologies for defining sequence-specific variations in duplex oligonucleotides: a comparison of NOESY two-spin approximation and the relaxation matrix analyses. Adv. Biophys. Chem. 1: 47-124. [doi] [pdf]
  • Ray, WJ, Jr., Post, CB & Puvathingal, JM. (1989) Comparison of rate constants for (PO3-) transfer by the Mg(II), Cd(II), and Li(I) forms of phosphoglucomutase. Biochemistry 28: 559-569. [link] [pdf]
  • Post, CB, Ray, WJ, Jr. & Gorenstein, DG. (1989) Time-dependent 31P saturation transfer in the phosphoglucomutase reaction. Characterization of the spin system for the Cd(II) enzyme and evaluation of rate constants for the transfer process. Biochemistry 28: 548-558. [link] [pdf]
  • Post, CB, Dobson, CM & Karplus, M. (1989) A molecular dynamics analysis of protein structural elements. Proteins 5: 337-354. [doi] [pdf]
  • Post, CB, Karplus, M & Dobson, C. (1986) A lysozyme molecular dynamics simulation. Ann. N. Y. Acad. Sci. 482: 267-268.
  • Post, CB & Karplus, M. (1986) Does Lysozyme Follow the Lysozyme Pathway – an Alternative Based on Dynamic, Structural, and Stereoelectronic Considerations. Journal of the American Chemical Society 108: 1317-1319. [doi] [pdf]
  • Post, CB, Brooks, BR, Karplus, M, Dobson, CM, Artymiuk, PJ, Cheetham, JC & Phillips, DC. (1986) Molecular dynamics simulations of native and substrate-bound lysozyme. A study of the average structures and atomic fluctuations. J Mol Biol 190: 455-479. [doi] [pdf]
  • Post, CB. (1984) A Monte-Carlo estimate of DNA loop formation. Biopolymers 23: 601-605. [doi] [pdf]
  • Post, CB. (1983) Excluded volume of an intermediate-molecular-weight DNA. A Monte Carlo analysis. Biopolymers 22: 1087-1096. [doi] [pdf]
  • Post, CB & Zimm, BH. (1982) Theory of DNA condensation: collapse versus aggregation. Biopolymers 21: 2123-2137. [doi] [pdf]
  • Post, CB & Zimm, BH. (1982) Light-scattering study of DNA condensation: competition between collapse and aggregation. Biopolymers 21: 2139-2160. [doi] [pdf]
  • Post, CB. (1981) An analysis of DNA condensation. Department of Chemistry University of California at San Diego, La Jolla, CA, 105 pp.
  • Post, CB & Zimm, BH. (1980) DNA condensation and how it relates to phase equilibrium in solution. Biophys J 32: 448-4501327334.[doi] [pdf]
  • Post, CB & Zimm, BH. (1979) Internal Condensation of a Single DNA Molecule. Biopolymers 18: 1487-1501. [doi] [pdf]
  • Wood, FE, Post, CB & Cusanovich, MA. (1977) Reduction kinetics of bacterial cytochromes c2. Arch Biochem Biophys 184: 586-595. [doi] [pdf]