News

May 2018: Tom Keal, Paola Carbone and Richard run the third Multiscale Modelling Conference in Manchester on 21-23 May.

April 2018: Our entropy method takes some key steps forward in our paper on the entropy of flexible liquids, published in a special issue on Thermodynamics. This combines three new ideas: entropy over a hierarchy of length scales, vibrational entropy from the force-torque covariance matrix, and orientational entropy from coordination.

December 2017: Jon and Richard further pursue the question of how to define atomic contacts parameter free in this paper on mixtures, showing the limitations of the standard approach of fixed cut-offs .

August-November 2017: Richard presents the latest research on the entropy of flexible liquids at four conferences: the WATOC Congress in Munich, Thermodynamics 2017 in Edinburgh, CCPBiosim Frontiers of Biomolecular Simulation Conference in Southampton and Soft Matter and Statistical Mechanics in Sydney.

July 2017: Richard delivers lectures and workshops for the CCP5 Summer School on Advanced Biomolecular Simulation in Lancaster, 15-18 July.

August 2016: Jon and Richard publish a general, parameter-free method to determine an atom's neighbours in the Journal of Chemical Physics.

July 2016: Richard is Guest Editor with Lars Pettersson and Anders Nilsson for a special Issue (13, Volume 116, 2016) of Chemical Reviews on "Water - the Most Anomalous Liquid".

July 2016: Richard publishes an article in the Journal of Physics: Condensed Matter showing the broad heterogeneity of hydrogen bonds in liquid water, ranging from stable to unstable. This was for a special issue on Molecular Scale Theories and Simulations of Fluid Systems.

July 2016: Richard delivers lectures and workshops for the CCP5 Summer School on Advanced Biomolecular Simulation in Lancaster, 16-19 July.

May 2016: Richard delivers a lecture on the entropy of solutions for the Graduate School Solvation Science Summer School in Bochum, 17-20 May.

April 2016: Hasti, Jon and Richard examine how parameter-free definitions for hydrogen bonds may be used in secondary structure classification, published in the Journal of Physical Chemistry B for Andy McCammon's Festschrift.

April 2016: Together with Tom Keal and Paola Carbone, Richard runs the second Multiscale Modelling Conference in Manchester on 13-15 April.

March 2016: Richard gives a lecture on Kinetics and Equilibria in Altrincham for the Prince's Teaching Institute to newly graduated Chemistry school teachers.

December 2015: Anupam, Jon and Richard publish a series of parameter-free methods to determine a solute's coordination shell in the Journal of Chemical Physics.

December 2015: Richard gives a Keynote lecture on new methods for structural and thermodynamic analysis at the AMMA Molecular Modelling Conference in Sydney, 2-5 December.

July 2015: Richard delivers lectures and workshops for the CCP5 Summer School on Advanced Biomolecular Simulation in Manchester, 18-21 July.

April 2015: Richard runs the RSC Theoretical Chemistry Group's Graduate Student Day in Manchester, 22 April.

February 2015: Richard gives a lecture on Kinetics in Altrincham for the Prince's Teaching Institute to newly graduated Chemistry school teachers.

January 2015: Together with Sarah Harris, Dave Huggins, Julien Michel and Martyn Winn, Richard runs the fourth CCP-Biosim Frontiers in Biomolecular Simulation Conference in Leeds 7-9 January.

October - November 2014: Together with Lars Pettersson and Anders Nilsson, Richard runs a four-week Nordita Program on Water - the Most Anomalous Liquid in Stockholm from 13 October to 7 November.

October 2014: Ulf, Frauke and Richard show how one can calculate the internal entropy of a molecule from the force in their publication in Journal of Chemical Theory and Computation.

May 2014: Together with Bojan Zagrovic, Michel Cuendet and Chris Oostenbrink, Richard runs a CECAM Workshop on Entropy in Biomolecular Systems in Vienna on 14-17 May.

May 2014: Together with Julien Michel, Sarah Harris and Dave Huggins, Richard runs the third CCP-Biosim Frontiers in Biomolecular Simulation Conference in Edinburgh on 21-23 May.

January 2014: Richard joins the management group of the Theoretical Chemistry Group of the Royal Society of Chemistry.

January 2014: Julien Michel's group at Edinburgh, Richard Law's group in Evotec and Richard show how one can spatially decompose solvent entropy around a solute in an article in the Journal of Chemical Theory and Computation.

July 2013: Richard is promoted to Senior Lecturer.

June 2013: Richard gives a Plenary lecture on energy minima and transition states at the RSC Theoretical Chemistry Group's Conference in Nottingham, 24-26 June.

June 2013: Richard and Stuart discover why transiently stable bifurcated hydrogen bonds occur in liquid water (Faraday Discussion 167; meeting held on 18-20 September 2013).

March 2013: Together with Charlie Laughton, Phil Biggin and Julien Michel, Richard runs the second CCP-Biosim Frontiers in Biomolecular Simulation Conference in Nottingham 25-27 March.

January 2013: Richard is awarded a Humboldt Fellowship to visit the Heidelberg Institute for Theoretical Studies hosted by Frauke Grater for January to September (announcement).

July 2012: Richard is awarded a grant from the BBSRC to extend his free-energy method to proteins.

July 2012: Sheeba and Richard publish a paper in the Journal of Chemical Physics showing that long-range structuring of water continues indefinitely away from aqueous solutes.

June - September 2012: Richard receives a DAAD Award to visit the Heidelberg Institute for Theoretical Studies hosted by Frauke Grater.

May 2012: Richard receives funds from the Manchester Chemical Biology Network to spend three weeks at Evotec, Milton Park.

February - April 2012: Richard is awarded a Lady Davis Visiting Professor Fellowship to the Hebrew University hosted by Noam Agmon.

December 2011 - January 2012: Richard sets off on his sabbatical, first visiting the Indian Institute of Science, Bangalore, hosted by Prabal Maiti and thanks to funding by the hosts.

November 2011: Richard continues on the management group of the Collaborative Computational Project Biosim (CCPBiosim, formerly CCPB), now funded by the EPSRC.

July 2011: Richard joins the management group of the Statistical Mechanics and Thermodynamics Group of the Royal Society of Chemistry.

January 2011: Richard and Sheeba publish a paper in the journal Molecular Physics explaining how ions affect the entropy of water as a special issue from the 8th Liblice Conference on Liquids.

December 2010: Richard and Sheeba publish a comprehensive paper on the structure and dynamics of water in the Journal of Physical Chemistry B thanks to a new and accurate way to determine hydrogen bonds based on the transition states of hydrogen-bond switching.

June 2010: After two years in the review process, Sheeba and Richard finally publish the generalisation of the entropy method to solutions in the paper in the Journal of Physics: Condensed Matter as a special issue from a CECAM Workshop. They use this to explain and quantify the thorny issue of the nature of the entropy loss for small-molecule hydrophobic hydration. A related paper on the entropy of solutions of organic molecules was published a few months earlier in Faraday Discussions (presented September 2009).

November 2009: Sheeba gets her PhD and stays until April 2010 to complete the research on water and aqueous solutions.

June 2009: Slimane gets his PhD and moves to a postdoctoral position with Dr Neil Burton.

April 2009: Sheeba and Richard publish a paper in the Journal of Physical Chemistry B resolving conflicting views on how much translational and rotational entropy molecules lose upon binding.

March 2009: Slimane, Neil and Richard publish a paper in the Journal of Chemical Theory and Computation on how to convert potentials of mean force into standard binding free energies, taking into account the standard concentration.

November 2008: Sheeba wins a prize for her Oral Presentation at the MGMS's Young Modellers' Forum in London.

September 2008: Slimane wins a prize for the best Oral Presentation in Chemistry at the Manchester Graduate Research Conference.

July 2008: Martin and Richard show how nuclear quantum effects can be readily accounted for in the entropy and energy of liquid water in their publication in the Journal of Physical Chemistry B.

October 2007: Merck's AIDS drug Isentress, the first inhibitor of HIV integrase, is approved by the FDA (CBS, CNN). As well as its direct application, the research has been of significant interest in the funding, medicinal, and docking communities. Richard's work on HIV integrase that contributed to the development of Isentress while in the McCammon group is summarised here.

June 2007: Richard attends the European Chemistry Thematic Network Workshop for Newly Appointed Chemistry Lecturers in Valletta, Malta.

February 2007: Richard successfully extends his free-energy method to liquid water, publishing the results in the Journal of Chemical Physics.

October 2006: Richard is awarded a grant from the EPSRC to extend his free-energy method to solutions.

October 2006: The Manchester Interdisciplinary Biocentre opens and Richard's research group moves in.

January 2006: Richard joins the management group of the Collaborative Computational Project Biosimulation (CCPB) funded by the BBSRC.

January 2005: Richard begins his independent research career at the University of Manchester.