P. Rodger

发表

Metadynamics simulations of ice nucleation and growth.

P M Rodger, D. Quigley, P. Rodger, 2008, The Journal of chemical physics.

Sodium Binding Sites and Permeation Mechanism in the NaChBac Channel: A Molecular Dynamics Study.

I. Khovanov, P. Rodger, C. Guardiani, 2017, Journal of chemical theory and computation.

Using simulation to understand the structure and properties of hydrated amorphous calcium carbonate

R. I. Malini, Shaun A. Hall, J. Harding, 2016 .

GolP-CHARMM: First-Principles Based Force Fields for the Interaction of Proteins with Au(111) and Au(100).

Tiffany R Walsh, Stefano Corni, T. Walsh, 2013, Journal of chemical theory and computation.

Improved estimation of density of states for Monte Carlo sampling via MBAR.

P. Rodger, Yuanwei Xu, 2015, Journal of chemical theory and computation.

Computational Studies of Clathrate Hydrates

P. Rodger, 1992 .

Simulations of Ovocleidin-17 Binding to Calcite Surfaces and Its Implications for Eggshell Formation

David Quigley, P. Mark Rodger, Colin L. Freeman, 2011 .

Lattice relaxation in type I gas hydrates

P. Rodger, 1991 .

New insight into the stability of CaCO3 surfaces and nanoparticles via molecular simulation.

D. Quigley, P. Rodger, A. M. Bano, 2014, Langmuir : the ACS journal of surfaces and colloids.

Solubility of aqueous methane under metastable conditions: implications for gas hydrate nucleation.

P. Rodger, Guang-Jun Guo, 2013, The journal of physical chemistry. B.

A classical view on nonclassical nucleation

Paul J. M. Smeets, F. Nudelman, H. Friedrich, 2017, Proceedings of the National Academy of Sciences.

Theoretical study of phase transitions in Kr and Ar clathrate hydrates from structure II to structure I under pressure.

H. Mizuseki, Y. Kawazoe, J. Kudoh, 2009, The Journal of chemical physics.

Chiral solvent structure around chiral molecules: Experimental and theoretical study

A. Rodger, P. Rodger, J. Fidler, 1994 .

Molecular dynamics study of methane hydrate formation at a water/methane interface.

S. Choi, R. Hawtin, P. Rodger, 2008, The journal of physical chemistry. B.

Kinetic inhibitor of hydrate crystallization.

M. Storr, P. Rodger, P. Taylor, 2004, Journal of the American Chemical Society.

Molecular dynamics with anisotropic site potentials : butane

P. Rodger, 1992 .

Free energy and structure of calcium carbonate nanoparticles during early stages of crystallization.

D. Quigley, P. Rodger, David Quigley, 2008, The Journal of chemical physics.

Dynamics of ions in the selectivity filter of the KcsA channel

P. McClintock, M. P. Allen, I. Khovanov, 2013, 1307.8298.

Aqueous citrate: a first-principles and force-field molecular dynamics study

T. Walsh, P. Rodger, L. Wright, 2013 .

An Escherichia coli twin-arginine signal peptide switches between helical and unstructured conformations depending on the hydrophobicity of the environment.

A. Rodger, R. Marrington, P. Rodger, 2003, European journal of biochemistry.

Templates for wax deposition?

P. Rodger, M. San-Miguel, 2010, Physical chemistry chemical physics : PCCP.

Wax deposition onto Fe2O3 surfaces

P. Rodger, M. San-Miguel, 2003 .

Simulation of Deposition of Wax to Iron Oxide Surfaces

P. Rodger, M. San-Miguel, 2001 .

Intermolecular interactions in halogens: Bromine and iodine

A. Stone, D. Tildesley, P. Rodger, 1988 .

The intermolecular potential of chlorine

A. Stone, D. Tildesley, P. Rodger, 1988 .

Crystal-like low frequency phonons in the low-density amorphous and high-density amorphous ices.

H. Mizuseki, Y. Kawazoe, R. Belosludov, 2008, The Journal of chemical physics.

Shape effects on the activity of synthetic major-groove binding ligands.

S. Khalid, A. Rodger, P. Rodger, 2007, Journal of molecular graphics & modelling.

A DNA-binding copper(I) metallosupramolecular cylinder that acts as an artificial nuclease.

E. Sletten, V. Moreno, M. Prieto, 2006, Chemistry.

Theoretical Aspects of the Enantiomeric Resolution of Dimetallo Helicates with Different Surface Topologies on Cellulose Columns

S. Khalid, A. Rodger, P. Rodger, 2005 .

Organic-Silica Interactions in Saline: Elucidating the Structural Influence of Calcium in Low-Salinity Enhanced Oil Recovery

T. Walsh, S. Stipp, T. Hassenkam, 2017, Scientific Reports.

DNA as a Catalyst and Catalytic Template for the Racemisation of Metal Tris-Phenanthroline Complexes

B. Nordén, P. Bates, A. Rodger, 2002 .

Stability and Structure of Hydrated Amorphous Calcium Carbonate

P. Rodger, Aaron R. Finney, Y. Bushuev, 2015 .

Protein binding on stepped calcite surfaces: simulations of ovocleidin-17 on calcite {31.16} and {31.8}.

D. Quigley, J. Harding, P. Rodger, 2012, Physical chemistry chemical physics : PCCP.

Drug Self-Assembly on DNA: Sequence Effects with trans-bis-(4-N-methylpyridiniumyl)diphenyl Porphyrin and Hoechst 33258

A. Rodger, P. Rodger, M. A. Ismail, 2000, Journal of biomolecular structure & dynamics.

Inhibition of crystal growth in methane hydrate

P. Mark Rodger, Tim J. Carver, M. Drew, 1995 .

DL_POLY: Application to molecular simulation

P. M. Rodger, P. Rodger, William Smith, 2002 .

Derivation of an accurate force-field for simulating the growth of calcium carbonate from aqueous solution : a new model for the calcite-water interface

David Quigley, P. Mark Rodger, Julian D. Gale, 2010 .

Lifetime of a Hydrogen Bond in Aqueous Solutions of Carbohydrates

P. Mark Rodger, Gordon G. Birch, G. Birch, 1999 .

Hydrogen bonding and the conformations of poly(alkyl acrylamides).

P. Rodger, D. Duffy, 2002, Journal of the American Chemical Society.

Equilibrium conformational ensemble of the intrinsically disordered peptide n16N: linking subdomain structures and function in nacre.

Aaron H. Brown, J. Evans, T. Walsh, 2014, Biomacromolecules.

Wax inhibition with poly(octadecyl acrylate)

P. Rodger, D. Duffy, 2002 .

Intramolecular DNA coiling mediated by metallo-supramolecular cylinders: Differential binding of P and M helical enantiomers

S. Khalid, E. Sletten, V. Moreno, 2002, Proceedings of the National Academy of Sciences of the United States of America.

Clathrate nucleation and inhibition from a molecular perspective

P. Rodger, P. Taylor, C. Moon, 2003 .

Molecular dynamics calculations of N-methylpyrrolidone in liquid water

M. Drew, P. Rodger, T. Carver, 1999 .

Quantitation of protein orientation in flow-oriented unilamellar liposomes by linear dichroism

P. Booth, M. Hicks, A. Rodger, 2006 .

Molecular Dynamics Simulations of Dna and Its Complexes

S. Khalid, P. Rodger, 2004 .

Stochastic models for solution dynamics: The friction and diffusion coefficients

R. Gilbert, P. Rodger, M. Sceats, 1988 .

Atomic anisotropy and the structure of liquid chlorine

A. Stone, D. Tildesley, P. Rodger, 1987 .

The Dynamics of Atom Recombination and Dissociation

D. Millar, J. Dawes, P. Rodger, 1985 .

Computer-assisted design of oil additives: hydrate and wax inhibitors

P. Rodger, C. Moon, D. M. Duffy †, 2004 .

Molecular dynamics screening for new kinetic inhibitors of methane hydrate

P. Rodger, Aaron R. Finney, Paul Oluwunmi, 2015 .

Gas hydrate nucleation and cage formation at a water/methane interface.

D. Quigley, R. Hawtin, P. Rodger, 2008, Physical chemistry chemical physics : PCCP.

Nucleation and control of clathrate hydrates: insights from simulation.

R. Hawtin, P. Rodger, C. Moon, 2007, Faraday discussions.

Polydispersity in oligomeric low dosage gas hydrate inhibitors

R. Hawtin, P. Rodger, 2006 .

Molecular dynamics study of gas hydrate formation.

P. Rodger, P. Taylor, C. Moon, 2003, Journal of the American Chemical Society.

Modeling the activity of wax inhibitors: A case study of poly(octadecyl acrylate)

P. Rodger, D. Duffy, 2002 .

The structure of liquid heptane at wax surfaces

P. Rodger, D. Duffy, 2001 .

Modelling the interaction between the poly(octadecyl acrylate) inhibitor and an n-octacosane crystal

P. Rodger, D. Duffy, 2000 .

A local harmonic study of clusters of water and methane

P. Rodger, R. Westacott, 1998 .

Full-coordinate free-energy minimisation for complex molecular crystals: type I hydrates

P. Rodger, R. Westacott, 1996 .

Simulations of the methane hydrate/methane gas interface near hydrate forming conditions conditions

P. Rodger, T. Forester, W. Smith, 1996 .

Cavity potential in type I gas hydrates

P. Rodger, 1989 .

Simulations of DNA coiling around a synthetic supramolecular cylinder that binds in the DNA major groove.

S. Khalid, A. Rodger, P. Rodger, 2006, Chemistry.

First-principles-based force field for the interaction of proteins with Au(100)(5 × 1) : an extension of GolP-CHARMM

P. Mark Rodger, Tiffany R. Walsh, Stefano Corni, 2013 .

Structures of CUG Repeats in RNA

A. Murray, T. Brown, S. Newbury, 2002, The Journal of Biological Chemistry.

SOLVATION STRUCTURE AROUND AQUEOUS ALCOHOLS

P. Rodger, J. Fidler, 1999 .

Testing the inter-operability of the CHARMM and SPC/Fw force fields for conformational sampling

T. Walsh, P. Rodger, J. L. Desmond, 2014 .

A Classical View on “Non-classical” Nucleation

F. Nudelman, H. Friedrich, N. Sommerdijk, 2017 .

Hydrate Nucleation and Inhibition : New Methods for Deeper Understanding

P. Rodger, 2011 .

Methane Hydrate: Melting and Memory

P. Rodger, 2000 .

Isomer separation and gas-phase configurations of organoruthenium anticancer complexes: Ion mobility mass spectrometry and modeling

P. Sadler, I. Campuzano, A. Habtemariam, 2009, Journal of the American Society for Mass Spectrometry.

Structural control of crystal nuclei by an eggshell protein.

David Quigley, D. Quigley, J. Harding, 2010, Angewandte Chemie.

A metadynamics-based approach to sampling crystallisation events

D. Quigley, P. Rodger, 2009 .

The effect of corrosion inhibitor films on deposition of wax to metal oxide surfaces

P. Rodger, M. San-Miguel, 2000 .

The time‐local Fokker–Planck equation

P. Rodger, M. Sceats, 1990 .

Establishing two-dimensional flow in a large-scale planar turbine cascade

Steen A. Sjolander, S. H. Moustapha, S. Sjolander, 1992 .

Nucleation and Growth of Biomaterials: The Role of Simulations for Understanding

D. Quigley, J. Harding, P. Rodger, 2012 .

Anisotropic Site-Site Potentials in Molecular Dynamics

A. Stone, D. Tildesley, P. Rodger, 1992 .

Computer modelling studies of the water-structuring properties of carbohydrates and the sweetness response

Gareth R. H. Wilden, M. Drew, G. Birch, 1996 .

Structure and properties of citrate overlayers adsorbed at the aqueous Au(111) interface.

T. Walsh, P. Rodger, L. Wright, 2014, Langmuir : the ACS journal of surfaces and colloids.

Comment on ‘‘A critique of the Brownian approximation to the generalized Langevin equation in lattice dynamics’’

P. Rodger, 1987 .

Mechanisms for Stabilising Water Clathrates

P. Rodger, 1990 .

Simulations of morphological transformation in silver nanoparticles as a tool for assessing their reactivity and potential toxicity

Paul Martin, E. Valsami-Jones, P. Rodger, 2019, NanoImpact.

Probing the structure and stability of calcium carbonate pre-nucleation clusters

P. Rodger, A. Finney, 2012 .

Thermodynamic discontinuity between low-density amorphous ice and supercooled water.

J. Tse, D. Klug, P. Rodger, 2002, Physical review letters.

Metadynamics simulations of calcite crystallization on self-assembled monolayers.

D. Quigley, J. Harding, P. Rodger, 2009, The Journal of chemical physics.

The circular dichroism of the carbonyl n-π* transition: An independent systems/perturbation approach

A. Rodger, P. Rodger, 1988 .

Sampling the structure of calcium carbonate nanoparticles with metadynamics.

D. Quigley, J. Harding, P. Rodger, 2011, The Journal of chemical physics.

Computational techniques at the organic-inorganic interface in biomineralization.

D. Quigley, M. Sushko, J. Elliott, 2008, Chemical reviews.

Stability of gas hydrates

P. Rodger, 1990 .

Structure of anhydrous alkali-metal formates.

P. Rodger, N. Alcock, M. P. Wilson, 2006, Inorganic chemistry.

Morphology, energetics and growth kinetics of diphenylalanine fibres.

A. Rodger, G. Costantini, P. Rodger, 2021, Physical chemistry chemical physics : PCCP.

Applying the Z method to estimate temperatures of melting in structure II clathrate hydrates.

P. Rodger, A. Finney, 2011, Physical chemistry chemical physics : PCCP.

How does an amorphous surface influence molecular binding?--ovocleidin-17 and amorphous calcium carbonate.

D. Quigley, J. Harding, P. Rodger, 2015, Physical chemistry chemical physics : PCCP.

MBAR-enhanced lattice Monte Carlo simulation of the effect of helices on membrane protein aggregation

Yuanwei Xu, P. Mark Rodger, P. Rodger, 2017, J. Comput. Phys..

A classical view on nonclassical nucleation

Paul J. M. Smeets, F. Nudelman, H. Friedrich, 2017, Proceedings of the National Academy of Sciences.

Metadynamics simulations of ice nucleation and growth.

D. Quigley, P. Rodger, 2008, The Journal of chemical physics.

Phase space considerations for interacting particles obeying the Fokker–Planck equation

P. Rodger, M. Sceats, 1985 .

On the Accuracy Of Some Common Molecular Dynamics Algorithms

P. Mark Rodger, P. Rodger, 1989 .

Reaction dynamics on a fluctuating potential

P. Rodger, M. Sceats, 1988 .

Dynamics of water and template molecules in the interlayer space of a layered aluminophosphate. Experimental inelastic neutron scattering spectra and molecular dynamics simulated spectra

S. Parker, P. Mitchell, P. Rodger, 1999 .

Protein binding on stepped calcite surfaces: simulations of ovocleidin-17 on calcite {31.16} and {31.8}.

D. Quigley, J. Harding, P. Rodger, 2012, Physical chemistry chemical physics : PCCP.