Role of electrostatic interactions in binding of peptides and intrinsically disordered proteins to their folded targets. 1. NMR and MD characterization of the complex between the c-Crk N-SH3 domain and the peptide Sos.
暂无分享,去创建一个
[1] F. Young. Biochemistry , 1955, The Indian Medical Gazette.
[2] Elmer S. West. From the U. S. A. , 1965 .
[3] N. Sheppard. Hydrogen Bonding , 1971, Nature.
[4] Yawen Bai,et al. Primary structure effects on peptide group hydrogen exchange , 1993, Biochemistry.
[5] R. J. Williams. The conformational mobility of proteins and its functional significance. , 1978, Biochemical Society transactions.
[6] W. L. Jorgensen,et al. Comparison of simple potential functions for simulating liquid water , 1983 .
[7] K. Wüthrich. NMR of proteins and nucleic acids , 1988 .
[8] T. Straatsma,et al. THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS , 1987 .
[9] Professor Dr. George A. Jeffrey,et al. Hydrogen Bonding in Biological Structures , 1991, Springer Berlin Heidelberg.
[10] H. Erickson,et al. Kinetics of protein-protein association explained by Brownian dynamics computer simulation. , 1992, Proceedings of the National Academy of Sciences of the United States of America.
[11] B. Brooks,et al. A 500 ps molecular dynamics simulation study of interleukin-1 beta in water. Correlation with nuclear magnetic resonance spectroscopy and crystallography. , 1992, Journal of molecular biology.
[12] M. Shibuya,et al. Two species of human CRK cDNA encode proteins with distinct biological activities , 1992, Molecular and cellular biology.
[13] M. Karplus,et al. Influence of rapid intramolecular motion on NMR cross-relaxation rates. A molecular dynamics study of antamanide in solution , 1992 .
[14] E. Getzoff,et al. Faster superoxide dismutase mutants designed by enhancing electrostatic guidance , 1992, Nature.
[15] B. Mayer,et al. The product of the cellular crk gene consists primarily of SH2 and SH3 regions. , 1992, Cell growth & differentiation : the molecular biology journal of the American Association for Cancer Research.
[16] M. Matsuda,et al. CRK protein binds to two guanine nucleotide-releasing proteins for the Ras family and modulates nerve growth factor-induced activation of Ras in PC12 cells , 1994, Molecular and cellular biology.
[17] T. Pawson,et al. Backbone dynamics of a free and phosphopeptide-complexed Src homology 2 domain studied by 15N NMR relaxation. , 1994, Biochemistry.
[18] M. Jaye,et al. Identification of a Src SH3 domain binding motif by screening a random phage display library. , 1994, The Journal of biological chemistry.
[19] R. Rickles,et al. Identification of Src, Fyn, Lyn, PI3K and Abl SH3 domain ligands using phage display libraries. , 1994, The EMBO journal.
[20] A. Bax,et al. Rotational diffusion anisotropy of human ubiquitin from 15N NMR relaxation , 1995 .
[21] J. Zheng,et al. Affinity and specificity requirements for the first Src homology 3 domain of the Crk proteins. , 1995, The EMBO journal.
[22] S. Grzesiek,et al. NMRPipe: A multidimensional spectral processing system based on UNIX pipes , 1995, Journal of biomolecular NMR.
[23] A. Sali,et al. Structural basis for the specific interaction of lysine-containing proline-rich peptides with the N-terminal SH3 domain of c-Crk. , 1995, Structure.
[24] S. Feller,et al. Cellular proteins binding to the first Src homology 3 (SH3) domain of the proto-oncogene product c-Crk indicate Crk-specific signaling pathways. , 1995, Oncogene.
[25] A. Fersht,et al. Rapid, electrostatically assisted association of proteins , 1996, Nature Structural Biology.
[26] T. Pawson,et al. A Potential SH3 Domain-binding Site in the Crk SH2 Domain* , 1996, The Journal of Biological Chemistry.
[27] R. Cook,et al. Multiple cis-trans conformers of the prolactin receptor proline-rich motif (PRM) peptide detected by reverse-phase HPLC, CD and NMR spectroscopy. , 1996, The Biochemical journal.
[28] J. Pessin,et al. Interactions between Src Homology (SH) 2/SH3 Adapter Proteins and the Guanylnucleotide Exchange Factor SOS Are Differentially Regulated by Insulin and Epidermal Growth Factor* , 1996, The Journal of Biological Chemistry.
[29] A. Gronenborn,et al. Design of an expression system for detecting folded protein domains and mapping macromolecular interactions by NMR , 1997, Protein science : a publication of the Protein Society.
[30] A. Palmer,et al. Rotational diffusion anisotropy of proteins from simultaneous analysis of 15N and 13Cα nuclear spin relaxation , 1997, Journal of biomolecular NMR.
[31] Biologie Structurales. The Kinetics of Protein-Protein Recognition , 1997 .
[32] J. Janin. The kinetics of protein‐protein recognition , 1997, Proteins.
[33] R. R. Ernst,et al. A Protocol for the Interpretation of Side-Chain Dynamics Based on NMR Relaxation: Application to Phenylalanines in Antamanide , 1997 .
[34] C. Kroenke,et al. Longitudinal and Transverse 1H−15N Dipolar/15N Chemical Shift Anisotropy Relaxation Interference: Unambiguous Determination of Rotational Diffusion Tensors and Chemical Exchange Effects in Biological Macromolecules , 1998 .
[35] A. Bax,et al. Measurement of J and dipolar couplings from simplified two-dimensional NMR spectra. , 1998, Journal of magnetic resonance.
[36] Alexander D. MacKerell,et al. All-atom empirical potential for molecular modeling and dynamics studies of proteins. , 1998, The journal of physical chemistry. B.
[37] D. Raleigh,et al. Local control of peptide conformation: stabilization of cis proline peptide bonds by aromatic proline interactions. , 1998, Biopolymers.
[38] P. Driscoll,et al. NMR exchange broadening arising from specific low affinity protein self-association: Analysis of nitrogen-15 nuclear relaxation for rat CD2 domain 1 , 1999, Journal of biomolecular NMR.
[39] A. Petros,et al. Rationale for Bcl‐XL/Bad peptide complex formation from structure, mutagenesis, and biophysical studies , 2000, Protein science : a publication of the Protein Society.
[40] J. García de la Torre,et al. HYDRONMR: prediction of NMR relaxation of globular proteins from atomic-level structures and hydrodynamic calculations. , 2000, Journal of magnetic resonance.
[41] V. Uversky,et al. Why are “natively unfolded” proteins unstructured under physiologic conditions? , 2000, Proteins.
[42] A. Bax,et al. Measurement of Proton, Nitrogen, and Carbonyl Chemical Shielding Anisotropies in a Protein Dissolved in a Dilute Liquid Crystalline Phase , 2000 .
[43] S. Pongor,et al. Arginine–phosphate salt bridges in protein–DNA complexes: a Car–Parrinello study , 2001 .
[44] P. Romero,et al. Sequence complexity of disordered protein , 2001, Proteins.
[45] T. Muir,et al. Rescuing a destabilized protein fold through backbone cyclization. , 2001, Journal of molecular biology.
[46] A. Fersht,et al. Experimental assignment of the structure of the transition state for the association of barnase and barstar. , 2001, Journal of molecular biology.
[47] B. Roux,et al. Energetics of ion conduction through the K + channel , 2022 .
[48] Simulated and NMR-derived backbone dynamics of a protein with significant flexibility: a comparison of spectral densities for the betaARK1 PH domain. , 2001, Journal of the American Chemical Society.
[49] K. Terpe. Overview of tag protein fusions: from molecular and biochemical fundamentals to commercial systems , 2002, Applied Microbiology and Biotechnology.
[50] L. Iakoucheva,et al. Intrinsic disorder in cell-signaling and cancer-associated proteins. , 2002, Journal of molecular biology.
[51] H. Dyson,et al. Structural basis for Hif-1α/CBP recognition in the cellular hypoxic response , 2002, Proceedings of the National Academy of Sciences of the United States of America.
[52] R. Nussinov,et al. Relationship between ion pair geometries and electrostatic strengths in proteins. , 2002, Biophysical journal.
[53] L. Kay,et al. An NMR experiment for the accurate measurement of heteronuclear spin-lock relaxation rates. , 2002, Journal of the American Chemical Society.
[54] F. Ni,et al. Probing the kinetic landscape of transient peptide-protein interactions by use of peptide (15)n NMR relaxation dispersion spectroscopy: binding of an antithrombin peptide to human prothrombin. , 2003, Journal of the American Chemical Society.
[55] Wei Zhang,et al. A point‐charge force field for molecular mechanics simulations of proteins based on condensed‐phase quantum mechanical calculations , 2003, J. Comput. Chem..
[56] D. Fushman,et al. Characterization of the overall and local dynamics of a protein with intermediate rotational anisotropy: Differentiating between conformational exchange and anisotropic diffusion in the B3 domain of protein G , 2003, Journal of biomolecular NMR.
[57] Franca Fraternali,et al. POPS: a fast algorithm for solvent accessible surface areas at atomic and residue level , 2003, Nucleic Acids Res..
[58] M. Akke,et al. Combined use of NMR relaxation measurements and hydrodynamic calculations to study protein association. Evidence for tetramers of low molecular weight protein tyrosine phosphatase in solution. , 2003, Journal of the American Chemical Society.
[59] R. Nussinov,et al. Extended disordered proteins: targeting function with less scaffold. , 2003, Trends in biochemical sciences.
[60] D. Fushman,et al. Direct measurement of the transverse and longitudinal 15N chemical shift anisotropy–dipolar cross‐correlation rate constants using 1H‐coupled HSQC spectra , 2003 .
[61] B. Sykes,et al. High‐yield expression of isotopically labeled peptides for use in NMR studies , 2003, Protein science : a publication of the Protein Society.
[62] Chris Oostenbrink,et al. A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force‐field parameter sets 53A5 and 53A6 , 2004, J. Comput. Chem..
[63] M. Emi,et al. Amplification, up-regulation and over-expression of C3G (CRK SH3 domain-binding guanine nucleotide-releasing factor) in non-small cell lung cancers , 2004, Journal of Human Genetics.
[64] Greg L. Hura,et al. Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew. , 2004, The Journal of chemical physics.
[65] L. Hengst,et al. p27 binds cyclin–CDK complexes through a sequential mechanism involving binding-induced protein folding , 2004, Nature Structural &Molecular Biology.
[66] Alexander D. MacKerell,et al. Extending the treatment of backbone energetics in protein force fields: Limitations of gas‐phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations , 2004, J. Comput. Chem..
[67] J. S. Sodhi,et al. Prediction and functional analysis of native disorder in proteins from the three kingdoms of life. , 2004, Journal of molecular biology.
[68] L. Iakoucheva,et al. The importance of intrinsic disorder for protein phosphorylation. , 2004, Nucleic acids research.
[69] O. Walker,et al. NMR reveals a novel glutaredoxin-glutaredoxin interaction interface. , 2005, Journal of molecular biology.
[70] Jiangning Song,et al. Prediction of cis/trans isomerization in proteins using PSI-BLAST profiles and secondary structure information , 2006, BMC Bioinformatics.
[71] Sergio E. Wong,et al. Competition between intramolecular hydrogen bonds and solvation in phosphorylated peptides: simulations with explicit and implicit solvent. , 2005, The journal of physical chemistry. B.
[72] Holger Gohlke,et al. The Amber biomolecular simulation programs , 2005, J. Comput. Chem..
[73] C. Arrowsmith,et al. Single-stranded DNA mimicry in the p53 transactivation domain interaction with replication protein A , 2005, Proceedings of the National Academy of Sciences of the United States of America.
[74] S. Ferré,et al. Amazing stability of the arginine-phosphate electrostatic interaction. , 2005, Journal of proteome research.
[75] A. Bonvin,et al. NMR Relaxation and Internal Dynamics of Ubiquitin from a 0.2 μs MD Simulation. , 2005, Journal of chemical theory and computation.
[76] Marc S. Cortese,et al. Comparing and combining predictors of mostly disordered proteins. , 2005, Biochemistry.
[77] B. Hess,et al. Hydration thermodynamic properties of amino acid analogues: a systematic comparison of biomolecular force fields and water models. , 2006, The journal of physical chemistry. B.
[78] Alexander D. MacKerell,et al. A polarizable model of water for molecular dynamics simulations of biomolecules , 2006 .
[79] G. Wider,et al. Measuring protein concentrations by NMR spectroscopy. , 2006, Journal of the American Chemical Society.
[80] Marc S. Cortese,et al. Analysis of molecular recognition features (MoRFs). , 2006, Journal of molecular biology.
[81] T. Walsh,et al. Molecular dynamics simulations of peptide carboxylate hydration. , 2006, Physical chemistry chemical physics : PCCP.
[82] V. Hornak,et al. Investigation of Salt Bridge Stability in a Generalized Born Solvent Model. , 2006, Journal of chemical theory and computation.
[83] V. Hornak,et al. Comparison of multiple Amber force fields and development of improved protein backbone parameters , 2006, Proteins.
[84] G. Wider,et al. Concentration measurements by PULCON using X‐filtered or 2D NMR spectra , 2006, Magnetic resonance in chemistry : MRC.
[85] B. Sykes,et al. Backbone dynamics of SDF‐1α determined by NMR: Interpretation in the presence of monomer–dimer equilibrium , 2006, Protein science : a publication of the Protein Society.
[86] R. Brüschweiler,et al. Validation of Molecular Dynamics Simulations of Biomolecules Using NMR Spin Relaxation as Benchmarks: Application to the AMBER99SB Force Field. , 2007, Journal of chemical theory and computation.
[87] R. Nishikawa,et al. ELMO1 and Dock180, a bipartite Rac1 guanine nucleotide exchange factor, promote human glioma cell invasion. , 2007, Cancer research.
[88] Christopher J. Oldfield,et al. Functional anthology of intrinsic disorder. 1. Biological processes and functions of proteins with long disordered regions. , 2007, Journal of proteome research.
[89] Lewis E. Kay,et al. Improved magnetization alignment schemes for spin-lock relaxation experiments , 2007, Journal of biomolecular NMR.
[90] R. Birge,et al. Proline cis-trans isomerization controls autoinhibition of a signaling protein. , 2007, Molecular cell.
[91] H. Dyson,et al. Mechanism of coupled folding and binding of an intrinsically disordered protein , 2007, Nature.
[92] F. Jensen,et al. Force Field Modeling of Amino Acid Conformational Energies. , 2007, Journal of chemical theory and computation.
[93] K. Ogura,et al. Structural basis for the transforming activity of human cancer-related signaling adaptor protein CRK , 2007, Nature Structural &Molecular Biology.
[94] B. Reif,et al. Methyl rotation barriers in proteins from 2H relaxation data. Implications for protein structure. , 2007, Journal of the American Chemical Society.
[95] Kai Zhu,et al. Improved Methods for Side Chain and Loop Predictions via the Protein Local Optimization Program: Variable Dielectric Model for Implicitly Improving the Treatment of Polarization Effects. , 2007, Journal of chemical theory and computation.
[96] H. Chan,et al. Polyelectrostatic interactions of disordered ligands suggest a physical basis for ultrasensitivity , 2007, Proceedings of the National Academy of Sciences.
[97] A. Bax,et al. Protein backbone chemical shifts predicted from searching a database for torsion angle and sequence homology , 2007, Journal of biomolecular NMR.
[98] A. Dunker,et al. Controlled Chaos , 2008, Science.
[99] Mazen Ahmad,et al. Mechanism of fast peptide recognition by SH3 domains. , 2008, Angewandte Chemie.
[100] A. Nairn,et al. Detailed structural characterization of unbound protein phosphatase 1 inhibitors. , 2008, Biochemistry.
[101] R. Friesner,et al. Structural analysis of protein dynamics by MD simulations and NMR spin‐relaxation , 2008, Proteins.
[102] Pengyu Y. Ren,et al. Calculation of protein–ligand binding free energy by using a polarizable potential , 2008, Proceedings of the National Academy of Sciences.
[103] Jan H. Jensen,et al. Very fast prediction and rationalization of pKa values for protein–ligand complexes , 2008, Proteins.
[104] J. Shea,et al. Energetics of infinite homopolypeptide chains: a new look at commonly used force fields. , 2008, The journal of physical chemistry. B.
[105] Narayanan Eswar,et al. Protein structure modeling with MODELLER. , 2008, Methods in molecular biology.
[106] Asim Okur,et al. Evaluation of Salt Bridge Structure and Energetics in Peptides Using Explicit, Implicit, and Hybrid Solvation Models. , 2008, Journal of chemical theory and computation.
[107] D. Cowburn,et al. Accurate sampling of high-frequency motions in proteins by steady-state (15)N-{(1)H} nuclear Overhauser effect measurements in the presence of cross-correlated relaxation. , 2009, Journal of the American Chemical Society.
[108] Huan‐Xiang Zhou,et al. Fundamental aspects of protein-protein association kinetics. , 2009, Chemical reviews.
[109] R. Birge,et al. Crk and CrkL adaptor proteins: networks for physiological and pathological signaling , 2009, Cell Communication and Signaling.
[110] H. Dyson,et al. Linking folding and binding. , 2009, Current opinion in structural biology.
[111] A. Mittermaier,et al. Binding mechanism of an SH3 domain studied by NMR and ITC. , 2009, Journal of the American Chemical Society.
[112] G. Hummer,et al. Optimized molecular dynamics force fields applied to the helix-coil transition of polypeptides. , 2009, The journal of physical chemistry. B.
[113] Guohui Li,et al. Trypsin‐ligand binding free energies from explicit and implicit solvent simulations with polarizable potential , 2009, J. Comput. Chem..
[114] J. Marsh,et al. Sequence determinants of compaction in intrinsically disordered proteins. , 2010, Biophysical journal.
[115] A. Nairn,et al. Spinophilin directs Protein Phosphatase 1 specificity by blocking substrate binding sites , 2010, Nature Structural &Molecular Biology.
[116] M. Otyepka,et al. Explicit Water Models Affect the Specific Solvation and Dynamics of Unfolded Peptides While the Conformational Behavior and Flexibility of Folded Peptides Remain Intact. , 2010, Journal of chemical theory and computation.
[117] Alexander D. MacKerell,et al. Accurate Calculation of Hydration Free Energies using Pair-Specific Lennard-Jones Parameters in the CHARMM Drude Polarizable Force Field. , 2010, Journal of chemical theory and computation.
[118] J. Mccammon,et al. Enhanced Conformational Space Sampling Improves the Prediction of Chemical Shifts in Proteins , 2010, Journal of the American Chemical Society.
[119] Margaret E. Johnson,et al. Current status of the AMOEBA polarizable force field. , 2010, The journal of physical chemistry. B.
[120] Chun Wu,et al. Assessing the Performance of Popular Quantum Mechanics and Molecular Mechanics Methods and Revealing the Sequence-Dependent Energetic Features Using 100 Tetrapeptide Models , 2010 .
[121] B. Roux,et al. Simulation of Osmotic Pressure in Concentrated Aqueous Salt Solutions , 2010 .
[122] A. Stuchebrukhov,et al. Electronic continuum model for molecular dynamics simulations of biological molecules. , 2010, Journal of chemical theory and computation.
[123] Experimental verification of force fields for molecular dynamics simulations using Gly-Pro-Gly-Gly. , 2010, The journal of physical chemistry. B.
[124] Peter L. Freddolino,et al. Simulations of a protein crystal with a high resolution X-ray structure: evaluation of force fields and water models. , 2010, The journal of physical chemistry. B.
[125] J. Baum,et al. Detection of transient interchain interactions in the intrinsically disordered protein alpha-synuclein by NMR paramagnetic relaxation enhancement. , 2010, Journal of the American Chemical Society.
[126] R. Brüschweiler,et al. Certification of Molecular Dynamics Trajectories with NMR Chemical Shifts , 2010 .
[127] Timothy D. Fenn,et al. Polarizable atomic multipole x-ray refinement: hydration geometry and application to macromolecules. , 2010, Biophysical journal.
[128] R. Dror,et al. Improved side-chain torsion potentials for the Amber ff99SB protein force field , 2010, Proteins.
[129] Simon W. Ginzinger,et al. SHIFTX2: significantly improved protein chemical shift prediction , 2011, Journal of biomolecular NMR.
[130] Kevin M. D'Auria,et al. Structural and dynamic determinants of protein-peptide recognition. , 2011, Structure.
[131] A. Stuchebrukhov,et al. Accounting for electronic polarization in non-polarizable force fields. , 2011, Physical chemistry chemical physics : PCCP.
[132] Nicolas L. Fawzi,et al. Atomic resolution dynamics on the surface of amyloid β protofibrils probed by solution NMR , 2011, Nature.
[133] J. Rojas,et al. Mammalian son of sevenless Guanine nucleotide exchange factors: old concepts and new perspectives. , 2011, Genes & cancer.
[134] A. Garcia,et al. Influence of water-protein hydrogen bonding on the stability of Trp-cage miniprotein. A comparison between the TIP3P and TIP4P-Ew water models. , 2011, Physical chemistry chemical physics : PCCP.
[135] Asim Okur,et al. Improving the description of salt bridge strength and geometry in a Generalized Born model. , 2011, Journal of molecular graphics & modelling.
[136] Huan‐Xiang Zhou,et al. Automated prediction of protein association rate constants. , 2011, Structure.
[137] Christopher D. Snow,et al. Polarizable protein packing , 2011, J. Comput. Chem..
[138] K. Lindorff-Larsen,et al. How robust are protein folding simulations with respect to force field parameterization? , 2011, Biophysical journal.
[139] T. Head-Gordon,et al. Optimizing Protein-Solvent Force Fields to Reproduce Intrinsic Conformational Preferences of Model Peptides. , 2011, Journal of chemical theory and computation.
[140] L. Kay,et al. Studying "invisible" excited protein states in slow exchange with a major state conformation. , 2012, Journal of the American Chemical Society.
[141] N. Skrynnikov,et al. Microsecond time-scale conformational exchange in proteins: using long molecular dynamics trajectory to simulate NMR relaxation dispersion data. , 2012, Journal of the American Chemical Society.
[142] G De Fabritiis,et al. Visualizing the Induced Binding of SH2-Phosphopeptide. , 2012, Journal of chemical theory and computation.
[143] Stefan Wallin,et al. Binding of Two Intrinsically Disordered Peptides to a Multi-Specific Protein: A Combined Monte Carlo and Molecular Dynamics Study , 2012, PLoS Comput. Biol..
[144] R. Brüschweiler,et al. PPM: a side-chain and backbone chemical shift predictor for the assessment of protein conformational ensembles , 2012, Journal of Biomolecular NMR.
[145] Huan‐Xiang Zhou,et al. Rate constants and mechanisms of intrinsically disordered proteins binding to structured targets. , 2012, Physical chemistry chemical physics : PCCP.
[146] Jianhan Chen,et al. Electrostatically accelerated coupled binding and folding of intrinsically disordered proteins. , 2012, Journal of molecular biology.
[147] G. Makhatadze,et al. Thermodynamic and kinetic analysis of peptides derived from CapZ, NDR, p53, HDM2, and HDM4 binding to human S100B. , 2012, Biochemistry.
[148] Jejoong Yoo,et al. Improved Parametrization of Li+, Na+, K+, and Mg2+ Ions for All-Atom Molecular Dynamics Simulations of Nucleic Acid Systems , 2012 .
[149] P. Wright,et al. Quantitative analysis of multisite protein-ligand interactions by NMR: binding of intrinsically disordered p53 transactivation subdomains with the TAZ2 domain of CBP. , 2012, Journal of the American Chemical Society.
[150] E. L. Kovrigin. NMR line shapes and multi-state binding equilibria , 2012, Journal of biomolecular NMR.
[151] R. Laatikainen,et al. Combining NMR ensembles and molecular dynamics simulations provides more realistic models of protein structures in solution and leads to better chemical shift prediction , 2012, Journal of Biomolecular NMR.
[152] Kate A. Stafford,et al. Interpreting protein structural dynamics from NMR chemical shifts. , 2012, Journal of the American Chemical Society.
[153] Maili Liu,et al. Noncovalent Dimerization of Ubiquitin** , 2011, Angewandte Chemie.
[154] Rhiju Das,et al. Are Protein Force Fields Getting Better? A Systematic Benchmark on 524 Diverse NMR Measurements. , 2012, Journal of chemical theory and computation.
[155] D. Case,et al. Derivation of fixed partial charges for amino acids accommodating a specific water model and implicit polarization. , 2013, The journal of physical chemistry. B.
[156] A. Elcock,et al. Molecular dynamics simulations of highly crowded amino acid solutions: comparisons of eight different force field combinations with experiment and with each other. , 2013, Journal of chemical theory and computation.
[157] Weihong Zhang,et al. Electrostatically Accelerated Encounter and Folding for Facile Recognition of Intrinsically Disordered Proteins , 2013, PLoS Comput. Biol..
[158] P. Bates,et al. Modeling protein association mechanisms and kinetics. , 2013, Current opinion in structural biology.
[159] Thomas Simonson,et al. Simulating GTP:Mg and GDP:Mg with a simple force field: A structural and thermodynamic analysis , 2013, J. Comput. Chem..
[160] B. Roux,et al. Simulations of anionic lipid membranes: development of interaction-specific ion parameters and validation using NMR data. , 2013, The journal of physical chemistry. B.
[161] Jörg Gsponer,et al. On the Importance of Polar Interactions for Complexes Containing Intrinsically Disordered Proteins , 2013, PLoS Comput. Biol..
[162] Karl T. Debiec,et al. Evaluating the Strength of Salt Bridges: A Comparison of Current Biomolecular Force Fields , 2014, The journal of physical chemistry. B.
[163] P. Jemth,et al. Helical propensity in an intrinsically disordered protein accelerates ligand binding. , 2014, Angewandte Chemie.
[164] D. Donadio,et al. Interaction of charged amino-acid side chains with ions: an optimization strategy for classical force fields. , 2014, The journal of physical chemistry. B.
[165] M. Ubbink,et al. An Ensemble of Rapidly Interconverting Orientations in Electrostatic Protein–Peptide Complexes Characterized by NMR Spectroscopy , 2014, Chembiochem : a European journal of chemical biology.