Wu, H, Huang, H & Post, CB. (2020) All-atom adaptively biased path optimization of Src kinase conformational inactivation: Switched electrostatic network in the concerted motion of αC helix and the activation loop. The Journal of Chemical Physics153: 175101. [doi] [pdf].
Joshi MK, Burton RA, Wu H, Lipchik AM, Craddock BP, Mo H, Parker LL, Miller WT, Post CB (2019) Substrate binding to Src: a new perspective on tyrosine kinase substrate recognition from NMR and molecular dynamics. Protein Science. [doi]
Feng C, Kovrigin EL, Post CB (2019) NmrLineGuru: Standalone and User-Friendly GUIs for Fast 1D NMR Lineshape Simulation and Analysis of Multi-State Equilibrium Binding Models. Scientific Reports 9:16023. [doi]
Krabill AD, Chen H, Hussain S, Feng C, Abdullah A, Das C, Aryal K, Post CB, Wendt MK, Galardy PJ, et al. (2019) Ubiquitin C-Terminal Hydrolase L1: Biochemical and Cellular Characterization of a Covalent Cyanopyrrolidine-Based Inhibitor. Chembiochem. [doi]
Kim D, Sun Y, Xie D, Denton KE, Chen H, Lin H, Wendt MK, Post CB, Krusemark CJ (2019) Application of a Substrate-Mediated Selection with c-Src Tyrosine Kinase to a DNA-Encoded Chemical Library. Molecules 24:2764. [doi]
Wu H, Post CB (2018) Protein Conformational Transitions from All-Atom Adaptively Biased Path Optimization.J. Chem. Theory Comput. 14:5372–5382. [doi] [pdf]
Feng C, Roy A, Post CB (2018) Entropic allostery dominates the phosphorylation-dependent regulation of Syk tyrosine kinase release from immunoreceptor tyrosine-based activation motifs: Entropic Allostery Dominates Syk Release. Protein Science27:1780–1796. [doi] [pdf]
Post, CB & Levy, RM. (2017) Editorial overview: Theory & computation. Curr. Opin. Struct. Biol.43: iv-vi. pmcid: PMC6225781. [doi]
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 Science25: 204-218. [doi][pdf]
Dickson, B, Feng, C, Huang, H, Joshi, M & Post, CB. (2015) Expanding the conformational space of structure/function relationship of tyrosine kinases. J Biomol Struct Dyn33 Suppl 1: 29. [doi]
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 Disease79: 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. Virology479–480: 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 Chemistry288: 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 Issue99: 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 A109: 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 Computation8: 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 B116: 4465-4475. [doi][pdf]
Dickson, BM, Huang, H & Post, CB. (2012) Unrestrained Computation of Free Energy along a Path. J Phys Chem B116: 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 J103: 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 NMR51: 131-150. [doi] [pdf]
Roy, A & Post, CB. (2011) Microscopic Symmetry Imposed by Rotational Symmetry Boundary Conditions in Molecular Dynamics Simulation. J Chem Theory Comput7: 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 Biochem112: 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 Biol31: 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 Soc132: 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. Biochemistry49: 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 Pharm6: 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 Comput5: 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 Chem30: 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 Biol3: 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 A105: 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 Chem51: 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 B112: 6159-6167. [doi][pdf]
Ozkirimli, E & Post, CB. (2006) Src kinase activation: A switched electrostatic network. Protein Sci15: 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. Biochemistry45: 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 Biol356: 1222-1236. [doi][pdf]
Dadarlat, VM & Post, CB. (2006) Decomposition of protein experimental compressibility into intrinsic and hydration shell contributions. Biophys J91: 4544-4554. [doi][pdf]
Burton, RA, Mattila, S, Taparowsky, EJ & Post, CB. (2006) B-myc: N-terminal recognition of myc binding proteins. Biochemistry45: 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. Biochemistry44: 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 Chem280: 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 A102: 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 A101: 3414-3419. [doi][pdf]
Post, CB. (2003) Exchange-transferred NOE spectroscopy and bound ligand structure determination. Curr Opin Struct Biol13: 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 Virol77: 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 A100: 14778-14783. [doi][pdf]
Zabell, AP & Post, CB. (2002) Docking multiple conformations of a flexible ligand into a protein binding site using NMR restraints. Proteins46: 295-307. [doi][pdf]
Zabell, AP & Post, CB. (2002) Intermolecular relaxation has little effect on intra-peptide exchange-transferred NOE intensities. J Biomol NMR22: 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 J80: 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 B105: 715-724. [doi] [pdf]
Wilkinson, TA, Yin, J, Pidgeon, C & Post, CB. (2000) Alkylation of cysteine-containing peptides to mimic palmitoylation. J Pept Res55: 140-147. [doi][pdf]
Phelps, DK, Speelman, B & Post, CB. (2000) Theoretical studies of viral capsid proteins. Curr Opin Struct Biol10: 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. Structure8: 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 Chem275: 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 NMR17: 17-32. [doi][pdf]
Post, CB, Gaul, BS, Eisenmesser, EZ & Schneider, ML. (1999) NMR structure of phospho-tyrosine signaling complexes. Med Res Rev19: 295-305. <a href=”http://doi.org/10.1002/(SICI)1098-1128(199907)19:43.0.CO;2-5″ target=”_blank” rel=”noopener”>[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 Physics111: 3387-3395. [doi][pdf]
Phelps, DK & Post, CB. (1999) Molecular dynamics investigation of the effect of an antiviral compound on human rhinovirus. Protein Sci8: 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 J74: 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 Biol276: 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. Biochemistry37: 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 A94: 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 Chemistry100: 2675-2680. [doi] [pdf]
Zhang, Z, Post, CB & Smith, DL. (1996) Amide hydrogen exchange determined by mass spectrometry: application to rabbit muscle aldolase. Biochemistry35: 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. Biochemistry34: 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 Biol254: 544-551. [doi][pdf]
Post, CB, Young, L & Zheng, J. (1994) Conformational Equilibrium of Dihydronicotinamide in Ldh-Nadh. Pure and Applied Chemistry66: 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 B101: 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 Society115: 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. Biochemistry32: 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. Biochemistry32: 48-57. [doi][pdf]
Post, CB. (1992) Internal motional averaging and three-dimensional structure determination by nuclear magnetic resonance. J Mol Biol224: 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. Biochemistry29: 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. Biochemistry29: 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 Society112: 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. Biochemistry28: 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. Biochemistry28: 548-558. [link][pdf]
Post, CB, Dobson, CM & Karplus, M. (1989) A molecular dynamics analysis of protein structural elements. Proteins5: 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 Society108: 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 Biol190: 455-479. [doi] [pdf]
Post, CB. (1984) A Monte-Carlo estimate of DNA loop formation. Biopolymers23: 601-605. [doi][pdf]
Post, CB. (1983) Excluded volume of an intermediate-molecular-weight DNA. A Monte Carlo analysis. Biopolymers22: 1087-1096. [doi][pdf]
Post, CB & Zimm, BH. (1982) Theory of DNA condensation: collapse versus aggregation. Biopolymers21: 2123-2137. [doi][pdf]
Post, CB & Zimm, BH. (1982) Light-scattering study of DNA condensation: competition between collapse and aggregation. Biopolymers21: 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 J32: 448-4501327334.[doi][pdf]
Post, CB & Zimm, BH. (1979) Internal Condensation of a Single DNA Molecule. Biopolymers18: 1487-1501. [doi][pdf]
Wood, FE, Post, CB & Cusanovich, MA. (1977) Reduction kinetics of bacterial cytochromes c2. Arch Biochem Biophys184: 586-595. [doi][pdf]