Publications (continued)
[1] Conformational analysis part 8: A lanthanideinduced shift nmr investigation of the conformation of amiodarone derivatives.
[2] Charge calculations in molecular mechanics 4: A general method for conjugated systems.
[3] Charge calculations in molecular mechanics 6: The calculation of partial atomic charges in nucleic acid bases and the electrostatic contribution to DNA base pairing.
[4] Conformational analysis part 14: A lanthanideinduced shift nmr analysis of indan1one and norcamphor.
[5] Charge calculations in molecular mechanics 7: Applications to polar pi systems incorporating nitro, cyano, amino, C=S and thio substituents.
[6] Conformational analysis 16: Conformational free energies in substituted piperidines and piperidinium salts.
[7] Charge calculations in molecular mechanics 8: Partial atomic charges from classical calculations.
[8] Simulation of the structure and dynamics of the bis(penicillamine) enkephalin zwitterion.
[9] Aspects of the design of conformationally constrained peptides.
[10] Paul E. Smith and B. Montgomery Pettitt.
[11] Paul E. Smith and B. Montgomery Pettitt.
[12] Stephen D. O'Connor, Paul E. Smith, Fahad AlObeidi, and B. Montgomery Pettitt.
[13] Paul E. Smith and B. Montgomery Pettitt.
[14] Paul E. Smith, Roger M. Brunne, Alan E. Mark, and Wilfred F. van Gunsteren.
[15] Paul E. Smith, B. Montgomery Pettitt, and Martin Karplus.
[16] John J. Tanner, Paul E. Smith, and Kurt L. Krause.
[17] Paul E. Smith, Gail E. Marlow, and B. Montgomery Pettitt.
[18] V. Mohan, Paul E. Smith, and B. Montgomery Pettitt.
[19] Paul E. Smith and Wilfred F. van Gunsteren.
[20] Molecular dynamics simulation of ions and water around triplex DNA.
[21] Methods for the evaluation of long range forces in computer simulations of molecular systems.
[22] Computation of free energy in practice: Choice of approximations and accuracy limiting factors.
[23] Predictions of free energy differences from a single simulation of the initial state.
[24] Consistent dielectric properties of the simple point charge and extended point charge water models at 277 and 300K.
[25] Translational and rotational diffusion of proteins.
[26] Convergence properties of free energy calculations: acyclodextrin complexes as a case study.
[27] Modelling solvent in biomolecular systems.
[28] When are free energy components meaningful?
[29] Internal mobility of the basic pancreatic trypsin inhibitor in solution: A comparison of nmr spin relaxation measurements and molecular dynamics simulations.
[30] Nanosecond dynamics and structure of a model DNA triple helix in salt water solution.
[31] A generalized reaction field method for molecular dynamics simulations.
[32] Dielectric response of triplex DNA in ionic solution from simulations.
[33] Computer simulation of protein motion.
[34] Efficient Ewald electrostatic calculations for large systems.
[35] Reaction field effects on the simulated properties of liquid water.
[36] Structure and stability of a model py.pu.pu DNA triple helix with a GCT mismatch by simulation.
[37] Ewald artifacts in liquid state molecular dynamics simulations.
[38] A simple two dimensional representation for the common secondary structural elements of polypeptides and proteins.
[39] On the presence of rotational Ewald artifacts in the equilibrium and dynamical properties of a zwitterionic tetrapeptide in aqueous solution.
[40] Environmentally dependent conformational preferences of peptides
[41] Protonation effects on the equilibrium and dynamical properties of the alanine tetrapeptide.
[42] Comparison of simulated and experimentally determined dynamics for a variant of the Lacl DNAbinding domain, NLacP.
[43] Review of "Statistical Mechanics for Chemists" by Jerry Goodisman.
[44] Computer simulation of cosolvent effects on hydrophobic hydration.
[45] Comparison of the potentials of mean force for alanine tetrapeptide between integral equation theory and simulation.
[46] The alanine dipeptide free energy surface in solution.
[47] Molecular dynamics simulations of nicotinamide adenine dinucleotide (NAD+).
[48] Conformations of nicotinamide adenine dinucleotide (NAD+) in various environments.
[49] Molecular dynamics simulations of the properties of cosolvent solutions.
[50] Residence times of water molecules in the hydration sites of myoglobin.
[51] Properties of 2,2,2trifluoroethanol and water mixtures.
[52] A comparison of the properties of 2,2,2trifluoroethanol and 2,2,2trifluoroethanol/water mixtures using different force fields.
[53] Preferential interactions of cosolvents with hydrophobic solutes.
[54] Molecular associations in solution: A KirkwoodBuff analysis of sodium chloride, ammonium sulfate, guanidinium chloride, urea and 2,2,2trifluoroethanol in water.
[55] A conformational analysis of leucine enkephalin as a function of pH.
[56] A Structurally conserved water molecule in Rossmann dinucleotidebinding domains.
[57] The effects of internal water molecules on the structure and dynamics of chymotrypsin inhibitor 2.
[58] Cavity formation and preferential interactions in urea solutions: Dependence on urea aggregation.
[59] A KirkwoodBuff derived force field for mixtures of urea and water.
[60] A KirkwoodBuff derived force field for mixtures of acetone and water.
[61] A KirkwoodBuff derived force field for sodium chloride in water.
[62] The role of the unfolded state in hairpin stability.
[63] A combined simulation and KirkwoodBuff approach to quantify cosolvent effects on the conformational preferences of peptides in solution.
[64] A KirkwoodBuff derived force field for the simulation of aqueous guanidinium chloride solutions.
[65] Modeling and simulation of the Human Delta Opioid Receptor.
[66] Local chemical potential equalization model for cosolvent effects on biomolecular equilibria.
[67] Cosolvent interactions with biomolecules: Relating computer simulation data to experimental thermodynamic data.
[68] Protein volume changes on cosolvent denaturation.
[69] A KirkwoodBuff derived force field for methanol and aqueous methanol solutions.
[70] NMR structure and dynamic studies of an anion binding, channelforming heptapeptide.
[71] Equilibrium dialysis data and the relationships between preferential interaction parameters in biological systems in terms of KirkwoodBuff integrals.
[72] A KirkwoodBuff derived force field for amides.
[73] Chemical potential derivatives and preferential interaction parameters in biological systems from KirkwoodBuff theory.<
[74] Preferential interaction parameters in biological systems from KirkwoodBuff theory and computer simulation.
[75] Simulated surface tensions of common water models.
[76] Recent applications of KirkwoodBuff theory to biological systems.
[77] MspA PorinGold Nanoparticle Assemblies: Enhanced Binding through a Controlled Cysteine Mutation.
[78] Theory and computer simulation of solute effects on the surface tension of liquids.
[79] On the Theory of Solute Solubility in Mixed Solvents.
[80] KirkwoodBuff Theory of Four and Higher Component Mixtures.
