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blinded predictions of distribution coefficients in the sampl5 challenge
assessment of hydration thermodynamics at protein interfaces with grid cell theory
blinded predictions of host-guest standard free energies of binding in the sampl5 challenge
blinded predictions of binding modes and energies of hsp90-alpha ligands for the 2015 d3r grand challenge
elucidation of non-additive effects in protein-ligand binding energies: thrombin as a case study
impact of ser17 phosphorylation on the conformational dynamics of the oncoprotein mdm2
fesetup: automating setup for alchemical free energy simulations
evaluation of selected classical force fields for alchemical binding free energy calculations of protein-carbohydrate complexes
elucidation of ligand-dependent modulation of disorder-order transitions in the oncoprotein mdm2
a collective variable for the rapid exploration of protein druggability
evaluation of water displacement energetics in protein binding sites with grid cell theory
evaluation of host/guest binding thermodynamics of model cavities with grid cell theory
current and emerging opportunities for molecular simulations in structure-based drug design
prediction of small molecule hydration thermodynamics with grid cell theory
mechanisms of small-molecule binding to intrinsically disordered proteins
the impact of small molecule binding on the energy landscape of the intrinsically disordered protein c-myc
targeting the von hippel–lindau e3 ubiquitin ligase using small molecules to disrupt the vhl/hif-1a interaction
a simple qm/mm approach for capturing polarization effects in protein-ligand binding free energy calculations
effects of water placement on predictions of binding affinities for p38 mapalpha kinase inhibitors
a remote arene binding site on prostate specific membrane antigen revealed by antibody-recruiting small molecules
rigorous free energy calculations in structure-based drug design
chemical control over immune recognition: a class of antibody-recruiting small molecules (arms) that target prostate cancer
energetics of displacing water molecules from protein binding sites: consequences for ligand optimization
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Linki zewnętrzne

home http://www.julienmichel.net/lab/
http://dx.doi.org/10.1007/s10822-016-9969-1
http://dx.doi.org/10.1021/acs.jpcb.6b07993
http://dx.doi.org/10.1007/s10822-016-9933-0
http://dx.doi.org/10.1016/j.bmc.2016.07.044
http://dx.doi.org/10.1021/acs.jpcb.6b03296
http://dx.doi.org/10.1021/acs.biochem.6b00127
http://dx.doi.org/10.1021/acs.jcim.5b00368
http://dx.doi.org/10.1021/acs.jctc.5b00159
http://dx.doi.org/10.1371/journal.pcbi.1004282
http://dx.doi.org/10.1021/ct501072t
http://dx.doi.org/10.1039/c4cp05572a
http://dx.doi.org/10.1021/ct500368p
http://dx.doi.org/10.1039/c3cp54164a
http://dx.doi.org/10.1021/ct400783h
http://www.biochemsoctrans.org/bst/040/bst0401004.htm
http://dx.plos.org/10.1371/journal.pone.0041070
http://dx.doi.org/10.1021/ja209924v
http://dx.doi.org/10.1021/jp109054j
http://dx.doi.org/10.1021/ct100504h
http://dx.doi.org/10.1021/ja104591m
http://dx.doi.org/10.1002/minf.201000051
http://dx.doi.org/10.1021/ja906844e
http://dx.doi.org/10.1021/ja906058w
blinded predictions of distribution coefficients in the sampl5 challenge http://dx.doi.org/10.1007/s10822-016-9969-1
assessment of hydration thermodynamics at protein interfaces with grid cell theory http://dx.doi.org/10.1021/acs.jpcb.6b07993
first conference of research software engineers http://www.rse.ac.uk/conf2016
blinded predictions of host-guest standard free energies of binding in the sampl5 challenge http://dx.doi.org/10.1007/s10822-016-9933-0
blinded predictions of binding modes and energies of hsp90-alpha ligands for the 2015 d3r grand challenge http://dx.doi.org/10.1016/j.bmc.2016.07.044
elucidation of non-additive effects in protein-ligand binding energies: thrombin as a case study http://dx.doi.org/10.1021/acs.jpcb.6b03296
prof. josé manuel granadino roldán http://www4.ujaen.es/~jmroldan/index_english.html
impact of ser17 phosphorylation on the conformational dynamics of the oncoprotein mdm2 http://dx.doi.org/10.1021/acs.biochem.6b00127
international conference sponsored by ccp-biosim and ccpn http://www.ccpn.ac.uk/meetings/upcoming-meetings/ccpn-ccpbiosim-joint-conference-buxton-2016
d3r https://drugdesigndata.org/about/grand-challenge-2015
sampl5 https://drugdesigndata.org/about/sampl5
fesetup: automating setup for alchemical free energy simulations http://dx.doi.org/10.1021/acs.jcim.5b00368
evaluation of selected classical force fields for alchemical binding free energy calculations of protein-carbohydrate complexes http://dx.doi.org/10.1021/acs.jctc.5b00159
elucidation of ligand-dependent modulation of disorder-order transitions in the oncoprotein mdm2 http://dx.doi.org/10.1371/journal.pcbi.1004282
on the cover http://pubs.acs.org/action/showlargecover?jcode=jctcce&vol=11&issue=5
antonia mey http://www.antoniamey.co.uk/
new frontiers in the characterization of molecular systems https://higgs.ph.ed.ac.uk/workshops/new-frontiers-characterization-molecular-systems
a collective variable for the rapid exploration of protein druggability http://dx.doi.org/10.1021/ct501072t
evaluation of water displacement energetics in protein binding sites with grid cell theory http://dx.doi.org/10.1039/c4cp05572a
mgms m3 conference http://www.m3glasgow.org.uk/
evaluation of host/guest binding thermodynamics of model cavities with grid cell theory http://dx.doi.org/10.1021/ct500368p
details are available here http://ccpbiosim.ac.uk/?q=annualconfs/conf2014
current and emerging opportunities for molecular simulations in structure-based drug design http://dx.doi.org/10.1039/c3cp54164a
on the cover http://pubs.acs.org/action/showlargecover?jcode=jctcce&vol=10&issue=1
prediction of small molecule hydration thermodynamics with grid cell theory http://dx.doi.org/10.1021/ct400783h
openeye outstanding junior faculty award in computational chemistry http://web2011.acscomp.org/awards/the-comp-acs-outstanding-junior-faculty-award
luminescent, enantiopure, phenylatopyridine iridium-based coordination capsules http://dx.doi.org/10.1021/ja309031h
details are available here http://ccpbiosim.ac.uk/?q=annualconfs/conf2013
ccp-biosim http://ccpbiosim.ac.uk/
details are available here http://ccpbiosim.ac.uk/?q=workshops/1stfreeenergy
mechanisms of small-molecule binding to intrinsically disordered proteins http://www.biochemsoctrans.org/bst/040/bst0401004.htm
the impact of small molecule binding on the energy landscape of the intrinsically disordered protein c-myc http://dx.plos.org/10.1371/journal.pone.0041070
2012 prace digest magazine. http://www.prace-ri.eu/magazine
- http://www.prace-ri.eu/prace_digest_vol01/
2012 nais workshop http://www.nais.org.uk/md2012/home.php
targeting the von hippel–lindau e3 ubiquitin ligase using small molecules to disrupt the vhl/hif-1a interaction http://dx.doi.org/10.1021/ja209924v
biochemical society meeting on intrinsically disordered proteins http://www.biochemistry.org/tabid/379/meetingno/sa128/view/conference/default.aspx
ccp-biosim/cms 2012 http://www.chm.bris.ac.uk/cms/
frontiers in water biophysics 2012 http://www.waterbiophysics.eu/en/home/welcome-to-frontiers-in-water-biophysics-2012/
52nd sanibel symposium http://qtp.ufl.edu/sanibel/
2012 nais workshop http://www.nais.org.uk/md2012/home.php
the 2012 workshop http://www.alchemistry.org/wiki/index.php?title=2012_workshop_on_free_energy_methods_in_drug_design
scotchem 2011 computational chemistry symposium http://www.chem.ed.ac.uk/scotchem/index.html
journal of chemical theory and computation http://pubs.acs.org/action/showlargecover?issue=356109864
creative commons licence http://creativecommons.org/licenses/by-nc/3.0/

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home research julien group publications resources positions members only about us research in the michel group focuses on the development of molecular simulations methods and use of biophysical experiments to study molecular recognition in biological molecules, and to develop novel rational drug design technologies. blinded predictions of distribution coefficients in the sampl5 challenge assessment of hydration thermodynamics at protein interfaces with grid cell theory blinded predictions of host-guest standard free energies of binding in the sampl5 challenge blinded predictions of binding modes and energies of hsp90-alpha ligands for the 2015 d3r grand challenge elucidation of non-additive effects in protein-ligand binding energies: thrombin as a case study impact of ser17 phosphorylation on the conformational dynamics of the oncoprotein mdm2 fesetup: automating setup for alchemical free energy simulations evaluation of selected classical force fields for alchemical binding free energy calculations of protein-carbohydrate complexes elucidation of ligand-dependent modulation of disorder-order transitions in the oncoprotein mdm2 a collective variable for the rapid exploration of protein druggability evaluation of water displacement energetics in protein binding sites with grid cell theory evaluation of host/guest binding thermodynamics of model cavities with grid cell theory current and emerging opportunities for molecular simulations in structure-based drug design prediction of small molecule hydration thermodynamics with grid cell theory mechanisms of small-molecule binding to intrinsically disordered proteins the impact of small molecule binding on the energy landscape of the intrinsically disordered protein c-myc targeting the von hippel–lindau e3 ubiquitin ligase using small molecules to disrupt the vhl/hif-1a interaction a simple qm/mm approach for capturing polarization effects in protein-ligand binding free energy calculations effects of water placement on predictions of binding affinities for p38 mapalpha kinase inhibitors a remote arene binding site on prostate specific membrane antigen revealed by antibody-recruiting small molecules rigorous free energy calculations in structure-based drug design chemical control over immune recognition: a class of antibody-recruiting small molecules (arms) that target prostate cancer energetics of displacing water molecules from protein binding sites: consequences for ligand optimization news currently postdoctoral research position--> design, synthesis and evaluation of isoform-selective cyclophilin ligands.--> --> postdoctoral research position--> evaluating the ligandability of cyclophilins by biophysical methods.--> --> phd studentship opportunity:--> accelerated chemical probes development with hybrid nmr/molecular dynamics methodologies.--> --> conference in buxton on july 25-28, 2016:--> 1st joint ccpn/ccp-biosim conference.--> --> december 2016 - congratulations to charis for becoming a phd doctor ! october 2016 - we have a phd studentship opportunity. see details above. october 2016 - congratulation to stefano bosisio and antonia mey for publishing blinded predictions of distribution coefficients in the sampl5 challenge in j comput aided mol des. september 2016 - congratulation to george gerogiokas for publishing assessment of hydration thermodynamics at protein interfaces with grid cell theory in j phys chem b. september 2016-congratulations to antonia mey who was awarded a poster prize for our work about binding free energy calculation at the uk's first conference of research software engineers. you can download the poster by clicking here. august 2016 - congratulation to stefano bosisio and antonia mey for publishing blinded predictions of host-guest standard free energies of binding in the sampl5 challenge in j comput aided mol des. july 2016 - congratulation to antonia mey, jordi juarez-jimenez and alexis hennessy for publishing blinded predictions of binding modes and energies of hsp90-alpha ligands for the 2015 d3r grand challenge in bioorg. med. chem. june 2016 - julien's slides from the 2016 workshop on free energy methods in drug design held in boston last month are now available here. june 2016 - congratulation to gaetano calabro, francis powlesland and antonia mey for publishing elucidation of non-additive effects in protein-ligand binding energies: thrombin as a case study in j phys chem b. may 2016 first group dinner of the year to welcome new members. may 2016 - welcome to new visitor prof. josé manuel granadino roldán from the university of jaen in spain. jose will spend 4-month with us for a project on alchemical free energy calculations. april 2016 - congratulation to alumni juan bueren-calabuig for publishing impact of ser17 phosphorylation on the conformational dynamics of the oncoprotein mdm2 in biochemistry. april 2016 - new group photo (finally!). april 2016 - welcome to new group members cesar mendoza martinez and kanhaya lal. cesar previously completed a phd in chemistry at the universidad nacional autonoma de mexico. kanhaya previously completed a masters degree in pharmacoinformatics at niper hajipur. march 2016 - julien is co-organising in july an international conference sponsored by ccp-biosim and ccpn. the topic of the meeting is on molecular simulation and experimental methods to study biomolecular interactions. march 2016 - julien has been promoted to senior lecturer. march 2016 - congratulations to dr cesar mendoza-martinez who has been awarded a newton international fellowship supported by the academy of medical sciences to work with the group. cesar will join us from mexico city in april. march 2016 - antonia mey and stefano bosisio present in san diego our submissions to the d3r and sampl5 challenges for blind predictions of binding modes, binding affinities and distribution coefficients. january 2016 - welcome to new group member arun who previously completed a postdoc in biomolecular nmr at umea university with magnus wolf-watz. november 2015 - new publication in jcim, fesetup: automating setup for alchemical free energy simulations. november 2015 there is a phd studentship opportunity in the group for bbsrc eligible students, see above for details. october 2015 - welcome to new group members alessio, lisa, alexis and david. september 2015 - welcome to new group members joan, jordi and harris. august 2015 - well done to gaetano for passing his phd viva ! july 2015 - congratulations to george for passing his phd viva ! june 2015 - congratulations to gaetano for publishing a new article in jctc. this work, evaluation of selected classical force fields for alchemical binding free energy calculations of protein-carbohydrate complexes, was carried out in collaboration with sushil kumar mishra from the koca lab (central european institute of technology, brno) who visited us last year, and hannes loeffler from stfc daresbury. june 2015 - congratulations to juan for publishing his postdoctoral research work on mdm2 protein dynamics in plos computational biology , elucidation of ligand-dependent modulation of disorder-order transitions in the oncoprotein mdm2. you can watch below some of the simulations performed on this cancer drug target. may 2015 - congratulations to remi and kevin, whose recent article on the protein druggability estimator jedi is on the cover of the latest issue of jctc. april 2015 - there are several vacancies in the group, see details above. april 2015 - congratulations to gaetano, remi and george, that are all starting postdocs in other labs next month. gaetano will join the group of david mobley at the university of california, irvine. remi will join the group of prof phil biggin at the university of oxford, and george will join the group of dr elsa sanchez-garcia at the max planck institut für kohlenforschung in mulheim. march 2015 - welcome to new post-doctoral associate antonia mey. antonia joins us from fu berlin where she completed a postdoc in the computational molecular biology group with frank noe. february 2015 - julien is co-organising with cecilia clementi (rice), gianpaolo gobbo (mathematics), ben leimkuhler (mathematics) and frank noe (berlin) a conference on molecular simulations at edinburgh on april 09-10. see the link for details: new frontiers in the characterization of molecular systems. february 2015 - congratulations to jordi juárez-jiménez who has been awarded a marie curie individual fellowship to work with the group. jordi will join us from barcelona later this year. january 2015 - congratulations to remi for passing his phd viva ! january 2015 - congratulations to remi and kevin for a new publication in jctc, a collective variable for the rapid exploration of protein druggability. january 2015 - congratulations to george for his new publication in pccp, evaluation of water displacement energetics in protein binding sites with grid cell theory. december 2014 - we thank the bbsrc and ucb for the award of a case studentship. october 2014 welcome to new final year mchem. students richard and giulia. september 2014 goodbye to juan bueren-calabuig that has moved on to a postdoc position at dundee. the group also welcomes new phd students pattama and stefano. august 2014 - the group visits the council chamber of the glasgow city chambers during the mgms m3 conference. congratulations to remi for winning a prize for his poster on 'protein druggability: the jedi approach'. august 2014 there is a postdoctoral vacancy in the group, see above for details. june 2014 - new publication in jctc, evaluation of host/guest binding thermodynamics of model cavities with grid cell theory. june 2014 - there are vacancies in the group, see above for details. may 2014 - the 3rd annual ccp-biosim conference, frontiers of biomolecular simulation, was held at the university of edinburgh from wednesday 21st to friday 23rd of may 2014. details are available here. may 2014 - hi ludwig ! april 2014 - welcome to visitor dr sushil kumar mishra from the central european institute of technology, masaryk university, czech republic. april 2014 - new group picture. april 2014 - welcome to new phd student kevin who joins the group from the university of barcelona on a erc funded project. january 2014 - new publication in pccp, current and emerging opportunities for molecular simulations in structure-based drug design. january 2014 - our recent article on grid cell theory is on the cover of the latest issue of jctc. december 2013 - congratulations to george for his new publication in jctc, prediction of small molecule hydration thermodynamics with grid cell theory. july 2013 - julien has been awarded a five year starting grant from the european research council for the project "ebdd- beyond structure: integrated computational and experimental approach to ensemble-based drug design". june 2013 - congratulations to alumna anna, who was awarded a poster prize at the summer school on ab initio molecular dynamics for biomolecules in s. stefano di sessanio (italy) for her graduate research project on dynamic allostery. june 2013 - congratulations to recent alumna jodie, who will pursue next a postgraduate certificate in education in london. the group also welcomes summer project students chang and changyoung. may 2013 - the computers in chemistry division of the american chemical society has awarded julien an openeye outstanding junior faculty award in computational chemistry. april 2013 - new group picture. --> --> march 2013 - welcome to new postdoc juan who joins the group from the university of florida on a epsrc funded project. november 2012 - new article in jacs, luminescent, enantiopure, phenylatopyridine iridium-based coordination capsules. november 2012 - the 2nd annual ccp-biosim conference, frontiers of biomolecular simulation, will be held at the university of nottingham from monday 25th to wednesday 27th march 2013. details are available here. october 2012 - julien is co-organising with ccp-biosim a workshop on free energy calculations for protein-ligand interactions, this november at the university of southampton. details are available here. october 2012 - welcome to jodie who will pursue a research project as part of her msc in medicinal and biological chemistry. september 2012 - new article in biochem soc trans, mechanisms of small-molecule binding to intrinsically disordered proteins. september 2012 - welcome to new eastbio phd student haris. august 2012 - we thank the epsrc for the award of a research grant. july 2012 - new article in plos one, the impact of small molecule binding on the energy landscape of the intrinsically disordered protein c-myc. july 2012 - our research is featured on the cover of the 2012 prace digest magazine. july 2012 - congratulations to recent alumna, anna who will pursue a phd at the university of oxford. --> group dinner before the summer holidays. --> may 2012 - welcome to iva who will pursue with us a research project as part of her msc in drug discovery and translational biology. may 2012 - congratulations to george for receiving a prize for best poster presentation at the 2012 nais workshop on state-of-the-art algorithms for molecular dynamics. march 2012 - we thank the royal society for the award of a research grant. march 2012 - new article in jacs, targeting the von hippel–lindau e3 ubiquitin ligase using small molecules to disrupt the vhl/hif-1a interaction. feb 2012 - upcoming talks: julien has been invited to speak at the biochemical society meeting on intrinsically disordered proteins in york uk ; the ccp-biosim/cms 2012 meeting in cirencester, uk ; the frontiers in water biophysics 2012 meeting in perugia, italy. jan 2012 - upcoming talks: julien has been invited to speak at the 52nd sanibel symposium in st-simons island, usa ; the 2012 nais workshop on state-of-the-art algorithms for molecular dynamics in edinburgh ; the 2012 workshop on free energy methods in drug design in boston, usa. jan 2012 - congratulations to recent alumna rucha, who will pursue a phd at the university of cambridge. oct 2011 - welcome to anna who will pursue with us her final year masters degree research project. sep 2011 - a warm welcome to new phd students gaetano, george and remi. sep 2011 - congratulations to sriram who has been offered a phd studentship at the max planck institute for heart and lung research. sep 2011 - we thank evotec for funding our research. july 2011 -we thank nvidia for supporting our research. may 2011 - julien is giving a talk next month at the scotchem 2011 computational chemistry symposium. may 2011 - welcome to rucha and sriram who join the group for their masters degree project. may 2011 - we thank the european commission for funding our research. jan 2011 - welcome to richard who joins the group for his bsc honours degree final year project. jan 2011 - our work on the water placement algorithm jaws is on the cover of the most recent issue of the journal of chemical theory and computation. dec 2010 - the group website goes live, in anticipation of the official opening of the lab next month, many thanks to the royal society for making this possible. some of the contents of this site is available under a creative commons licence, see the credits for details.


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