chicago

I am a Research Associate at the

Mathematics Institute

of

University of Warwick

 

Mathematics Institute

University of Warwick

Zeeman Building

Coventry

CV4 7AL

United Kingdom

 

and

Engineering Department

of

University of Cambridge

 

Department of Engineering

University of Cambridge

Trumpington Street

Cambridge

CB2 1PZ

United Kingdom

Research Interests

Machine learning for PMF

 

Reconstruction of high dimensional free energy surfaces by using Gaussian process regression. Introducing the PMF/ICF/GPR method.

Collective variables

 

Introducing highly efficient collective variables for evaluating free energy profiles / surfaces of chemical reactions in complex systems.

GAP for organic molecules

 

Developing machine learning based Gaussian approximation potentials (GAP) of organic molecules using high level ab initio calculations.

Hybrid QM/MM methods

 

Developing, implementing and testing hybrid quantum mechanical - molecular mechanical (QM/MM) techniques. Introducing the adaptive buffered-force QM/MM method.

Enzymatic reactions

 

Investigating and understanding chemical reactions in enzymatic environments using molecular dynamics (MD) simulations.

In silico enzyme design

 

Studying the origin of enzymatic catalytic effect. Using reorganization energy in rational enzyme design.

Preconditioners

 

Developing and implementing efficient preconditioners for geometry optimisation and transition state search of molecular and material systems.

Solvated electron

 

Developing and applying a new electron-methanol pseudopotential for investigating solvation dynamics of electron in bulk methanol and methanol clusters.

Personal News

Scientific News

November 1, 2015

I joined the group of Christoph Ortner at the Mathematics Institute of University of Warwick...more

 

August 23, 2014

Orsi and I got married in Budapest, Hungary - one of the most beautiful days of my life...more

 

October 17, 2011

I succesfully defended my Thesis getting the highest grade (summa cum laude)...more

 

March 1, 2011

I joined the group of Gabor Csanyi at the Engineering Department of University of Cambridge...more

April 5, 2016

Article "A universal preconditioner for simulating condensed phase materials" has been accepted for publication in J Chem Phys...more

 

February 4, 2015

Article "The adaptive buffered force QM/MM method in the CP2K and AMBER software packages" has been accepted for publication in J Comp Chem...more

 

March 18, 2014

Article "The Role of Reorganisation Energy in Rational Enzyme Design" has been accepted for publication in Curr Opin Chem Biol...more

 

September 16, 2013

Article "Tests of an adaptive QM/MM calculation on free energy profiles of chemical reactions in solution" has been accepted for publication in JPCB...more

 

March 12, 2013

Article "EVB Simulations of the Chemical Mechanism of ATP to cAMP Conversion by Anthrax Edema Factor" has been accepted for publication in Biochemistry...more

 

February 3, 2013

Article "Optimization of reorganization energy drives evolution of the designed Kemp eliminase KE07" has been accepted for publication in BBA-Protein and Proteomics...more

 

December 6, 2012

Article "Topologically invariant reaction coordinates for simulating multistate chemical reactions" has been accepted for publication in JPCB...more

 

March 21, 2012

Article "Quantum-classical simulation of electron localization in negatively charged methanol clusters" has been selected as a notable JCP article published in 2011...more