Reparameterization of RNA χ Torsion Parameters for the AMBER Force Field and Comparison to NMR Spectra for Cytidine and Uridine
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Harry A. Stern | Scott D. Kennedy | Douglas H. Turner | D. Turner | Ilyas Yildirim | S. Kennedy | H. Stern | J. D. Tubbs | Ilyas Yildirim | Jason D. Tubbs
[1] C. Altona. Conformational analysis of nucleic acids. Determination of backbone geometry of single‐helical RNA and DNA in aqueous solution , 2010 .
[2] J. Šponer,et al. Single Stranded Loops of Quadruplex DNA As Key Benchmark for Testing Nucleic Acids Force Fields. , 2009, Journal of chemical theory and computation.
[3] D. Turner,et al. Effects of Restrained Sampling Space and Nonplanar Amino Groups on Free-Energy Predictions for RNA with Imino and Sheared Tandem GA Base Pairs Flanked by GC, CG, iGiC or iCiG Base Pairs , 2009, Journal of chemical theory and computation.
[4] Hirotaka Ode,et al. Force field parameters for rotation around χ torsion axis in nucleic acids , 2008, J. Comput. Chem..
[5] Darrin M York,et al. Electrostatic interactions in the hairpin ribozyme account for the majority of the rate acceleration without chemical participation by nucleobases. , 2008, RNA: A publication of the RNA Society.
[6] D. York,et al. Quantum mechanical/molecular mechanical simulation study of the mechanism of hairpin ribozyme catalysis. , 2008, Journal of the American Chemical Society.
[7] Yu-Cheng Chang,et al. Synthesis and solution conformation studies of 3-substituted uridine and pseudouridine derivatives. , 2008, Bioorganic & medicinal chemistry.
[8] Helen M Berman,et al. RNA backbone: consensus all-angle conformers and modular string nomenclature (an RNA Ontology Consortium contribution). , 2008, RNA.
[9] C. Chow,et al. Solution conformations of two naturally occurring RNA nucleosides: 3-methyluridine and 3-methylpseudouridine. , 2005, Bioorganic & medicinal chemistry.
[10] D. Turner,et al. RNA challenges for computational chemists. , 2005, Biochemistry.
[11] Joanna Trylska,et al. Exploring global motions and correlations in the ribosome. , 2005, Biophysical journal.
[12] Modesto Orozco,et al. Exploring the Essential Dynamics of B-DNA. , 2005, Journal of chemical theory and computation.
[13] Thomas E Cheatham,et al. Simulation and modeling of nucleic acid structure, dynamics and interactions. , 2004, Current opinion in structural biology.
[14] Helen M Berman,et al. RNA conformational classes. , 2004, Nucleic acids research.
[15] Jeffery T. Davis. G-quartets 40 years later: from 5'-GMP to molecular biology and supramolecular chemistry. , 2004, Angewandte Chemie.
[16] F. J. Luque,et al. Theoretical methods for the simulation of nucleic acids. , 2003, Chemical Society reviews.
[17] Bojan Zagrovic,et al. Solvent viscosity dependence of the folding rate of a small protein: Distributed computing study , 2003, J. Comput. Chem..
[18] Pavel Hobza,et al. Toward true DNA base-stacking energies: MP2, CCSD(T), and complete basis set calculations. , 2002, Journal of the American Chemical Society.
[19] Sebastian Doniach,et al. Rapid compaction during RNA folding , 2002, Proceedings of the National Academy of Sciences of the United States of America.
[20] Richard Lavery,et al. Simulations of nucleic acids and their complexes. , 2002, Accounts of chemical research.
[21] Eric J. Sorin,et al. β-hairpin folding simulations in atomistic detail using an implicit solvent model1 , 2001 .
[22] Richard A. Friesner,et al. A mixed quantum mechanics/molecular mechanics (QM/MM) method for large‐scale modeling of chemistry in protein environments , 2000, J. Comput. Chem..
[23] Junmei Wang,et al. How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules? , 2000, J. Comput. Chem..
[24] D. Beveridge,et al. Nucleic acids: theory and computer simulation, Y2K. , 2000, Current opinion in structural biology.
[25] P. Hobza,et al. Global Minimum of the Adenine···Thymine Base Pair Corresponds Neither to Watson−Crick Nor to Hoogsteen Structures. Molecular Dynamic/Quenching/AMBER and ab Initio beyond Hartree−Fock Studies , 2000 .
[26] T. Cheatham,et al. Molecular dynamics simulation of nucleic acids: Successes, limitations, and promise * , 2000, Biopolymers.
[27] Paul Tavan,et al. A hybrid method for solutes in complex solvents: Density functional theory combined with empirical force fields , 1999 .
[28] Andrew E. Torda,et al. The GROMOS biomolecular simulation program package , 1999 .
[29] P. Kollman,et al. A modified version of the Cornell et al. force field with improved sugar pucker phases and helical repeat. , 1999, Journal of biomolecular structure & dynamics.
[30] P. Kollman,et al. Pathways to a protein folding intermediate observed in a 1-microsecond simulation in aqueous solution. , 1998, Science.
[31] Jiali Gao,et al. Optimization of the Lennard‐Jones parameters for a combined ab initio quantum mechanical and molecular mechanical potential using the 3‐21G basis set , 1996 .
[32] Claude Millot,et al. A coupled density functional‐molecular mechanics Monte Carlo simulation method: The water molecule in liquid water , 1996 .
[33] P. Kollman,et al. A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules , 1995 .
[34] A. J. Shaka,et al. Excitation Sculpting in High-Resolution Nuclear Magnetic Resonance Spectroscopy: Application to Selective NOE Experiments , 1995 .
[35] Kenneth M. Merz,et al. Calculation of solvation free energies using a density functional/molecular dynamics coupled potential , 1993 .
[36] J. Gao,et al. A priori evaluation of aqueous polarization effects through Monte Carlo QM-MM simulations. , 1992, Science.
[37] P. Agris,et al. Structure and conformation of the hypermodified purine nucleoside wyosine and its isomers: A comparison of coupling constants and distance geometry solutions , 1991 .
[38] F. Seela,et al. Syn-anti conformational analysis of regular and modified nucleosides by 1D 1H NOE difference spectroscopy: a simple graphical method based on conformationally rigid molecules , 1990 .
[39] C. W. Hilbers,et al. Nucleic acids and nuclear magnetic resonance. , 1988, European journal of biochemistry.
[40] Martin J. Field,et al. Free energy perturbation method for chemical reactions in the condensed phase: a dynamic approach based on a combined quantum and molecular mechanics potential , 1987 .
[41] K. Wüthrich. NMR of proteins and nucleic acids , 1988 .
[42] W. L. Jorgensen,et al. Comparison of simple potential functions for simulating liquid water , 1983 .
[43] H. Santos,et al. Conformation of purine mononucleotides by H{H} and P{H} nuclear Overhauser effects , 1983 .
[44] M. Karplus,et al. CHARMM: A program for macromolecular energy, minimization, and dynamics calculations , 1983 .
[45] H. Santos,et al. A proton relaxation study of the conformations of some purine mononucleotides in aqueous solution , 1982 .
[46] P. A. Hart. Conformation of mononucleotides and dinucleoside monophosphates. P[H] and H[H] nuclear Overhauser effects. , 1978, Biophysical journal.
[47] P. Cary,et al. The measurement of small nuclear overhauser effects in the 1H spectra of proteins, and their application to lysozyme , 1978 .
[48] T. Pinnavaia,et al. Alkali metal ion specificity in the solution ordering of a nucleotide, 5'-guanosine monophosphate , 1978 .
[49] K. Wüthrich,et al. NOE difference spectroscopy: A novel method for observing individual multiplets in proton NMR spectra of biological macromolecules , 1978 .
[50] D. Davies. CONFORMATIONS OF NUCLEOSIDES AND NUCLEOTIDES , 1978 .
[51] G. Ciccotti,et al. Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes , 1977 .
[52] M. Levitt,et al. Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme. , 1976, Journal of molecular biology.
[53] R. E. Marsh,et al. The crystal structure of uridine , 1975 .
[54] F. Jordan,et al. Ultrasonic relaxation evaluation of the thermodynamics of syn-anti glycosidic isomerization in adenosine. , 1974, Journal of the American Chemical Society.
[55] P. Ts'o. 6 – BASES, NUCLEOSIDES, AND NUCLEOTIDES , 1974 .
[56] M. Guéron,et al. PROPERTIES OF PURINE NUCLEOTIDES STUDIED BY THE OVERHAUSER EFFECT: CONFORMATIONS, FLEXIBILITY, AGGREGATION , 1973, Annals of the New York Academy of Sciences.
[57] K. Miura,et al. Nucleosides and nucleotides. VI. Preparation of diribonucleoside monophosphates containing 4-thiouridine. , 1973, Journal of biochemistry.
[58] M. Sundaralingam,et al. Conformational analysis of the sugar ring in nucleosides and nucleotides. Improved method for the interpretation of proton magnetic resonance coupling constants. , 1973, Journal of the American Chemical Society.
[59] M. Sundaralingam,et al. Conformational analysis of the sugar ring in nucleosides and nucleotides. A new description using the concept of pseudorotation. , 1972, Journal of the American Chemical Society.
[60] M. Guéron,et al. Flexibility and conformations of guanosine monophosphates by the Overhauser effect. , 1972, Journal of the American Chemical Society.
[61] R. E. Marsh,et al. The Crystal Structure of Adenosine , 1972 .
[62] P. Schimmel,et al. Nanosecond relaxation processes in aqueous mononucleoside solutions. , 1971, Biochemistry.
[63] M. Sundaralingam,et al. Stereochemistry of nucleic acids and their constituents. XIX. Copper binding sites and mechanism of G-C selective denaturation of DNA. Crystal and molecular structures of guanine-copper(II) chloride and cytosine-copper(II) chloride complexes. , 1971, Journal of molecular biology.
[64] M Sundaralingam,et al. Stereochemistry of nucleic acids and their constituents. IX. The conformation of the antibiotic puromycin dihydrochloride pentahydrate. , 1969, Proceedings of the National Academy of Sciences of the United States of America.
[65] D. Davies,et al. Helix formation by guanylic acid. , 1962, Proceedings of the National Academy of Sciences of the United States of America.
[66] J. Kraut,et al. Crystal Structure of Adenosine-5′-phosphate , 1960, Nature.