June 14, 2021 Pushing QM on GPUs!
Press release on our recent QM on GPU work!
March 2, 2020 Jun Pei get her Ph.D.!!
Congratulations Jun!
September 29, 2016 Brave New Workplace: The Next Careers!
Story about my participation (amongst others) on a panel discussing the "Brave New Workplace: The Next Careers?"
May 17, 2016 Laconia Installed at MSU
MSU's newest supercomputer Laconia has been installed at MSU! 205th fastest in the world and the 30th greenest!
May 6, 2016 Pengfei Li gets his Ph.D.!
Congratulations Pengfei - off to a postdoc with Sharon Hammes-Schiffer!
April 20, 2016 Mona Minkara awarded a Ford Foundation Fellowship!
Former graduate student Mona Minkara, now a post-doctoral associate working with Professor J. Ilja Siepmann, has received a National Academies of Sciences, Engineering, and Medicine Ford Foundation Fellowship. Congratulations Mona!
February 2, 2016 Yue Yang promoted to Staff Scientist at LLNL!
Former Ph.D. Student Yue Yang promoted to Staff Scientist at LLNL! Congratulations Yue!
January 30, 2016 Xiao He promoted to Full Professor!
Former Ph.D. Student Xiao He promoted to Full Professor at East China Normal University! Congratulations Xiao!
January 26, 2016 C&EN News Article on free energy methods in drug design.
The story can be found here.
July 6, 2015 LiLi Pan gets her Ph.D.!
Congratulations LiLi - off to a position at the FDA!
April 10, 2015 Mona Minkara gets her Ph.D.!
Congratulations Mona - off later this year to Prof. Ilya Siepmann's group.
April 5, 2015 Sad news - former Ph.D. Student Tim Glennon Passes.
His obituary can be found here. RIP Tim.
February 12, 2015 Yipu Miao gets his Ph.D.!
Congratulations Dr. Miao - off to Amazon!
March 16, 2014 Announcing iCER's new 250 Tflop Machine
Article about the installation of Intel14 in iCER
November 25, 2013 C&EN News Article
News article in C&EN News about being named Editor of the Journal of Chemical Information and Modeling
November 14, 2013 Story about iCER
Story about my vision for the Institute of Cyber-Enabled Research (iCER) at MSU.
November 12, 2013 Zheng (John) Zheng gets his Ph.D.!
Congratulations John!
October 23, 2013 Named Editor of Journal of Chemical Information and Modeling
Excited to be the new Editor of JCIM!
October 15, 2013 Reacting to the Nobel Prize in Nature
QM/MM in drug discovery - same day!
October 9, 2013 Science News interview on the Nobel Prize
Science News discussion of the 2013 Nobel Prize in Chemistry
October 9, 2013 Nobel Prize in Computational Chemistry: Congratulations Arieh, Martin and Michael!
Nobel Committee recognized three leaders in computational chemistry: Martin Karplus, Michael Levitt and Arieh Warshel!
September 9, 2013 Mentioned in an article in C&EN about "Chemistry by the Numbers"
August 12, 2013 Merz group now at MSU!
The Merz group is now located at Michigan State University. Now if we can only find our furniture!
Summer 2013 Merz Group Moving to MSU!
The Merz group is on the move. We are moving to Michigan State University where Merz will be taking the position as director of the Institute for Cyber-enabled Research (iCER) at MSU.
February 28, 2013 Our refined model of CzrA using advanced MM and QM/MM simulations has been accepted by the PDB!
PDB ID : 2M30
RCSB ID : RCSB103144
TITLE : Solution NMR refinement of a metal ion bound protein using quantum
mechanical/molecular mechanical and molecular dynamics methods
AUTHORS : D.K.Chakravorty, B.I.Wang, C.I.Lee, A.J.Guerra, D.P.Giedroc, K.M.Merz
Jr., A.I.Arunkumar, M.Pennella, X.Kong
RCSB ID : RCSB103144
TITLE : Solution NMR refinement of a metal ion bound protein using quantum
mechanical/molecular mechanical and molecular dynamics methods
AUTHORS : D.K.Chakravorty, B.I.Wang, C.I.Lee, A.J.Guerra, D.P.Giedroc, K.M.Merz
Jr., A.I.Arunkumar, M.Pennella, X.Kong
December 14, 2012 Alex Fu gets his Ph.D.!
Alex received his diploma today at Commencement! Congratulations Alex!
December 7, 2012 Yipu Miao gets a Nvidia K20!
Impressive new Nvidia card. 2 times faster than a M2090!
December 1, 2012 Ting Ting, Nupur Bansal and Zhouqui Yu join the Merz group!
Welcome aboard!
November, 30, 2012 Kennie Merz joins the JCTC EAB
Kennie Merz will be part of the Editorial Advisory Board for the Journal of Chemical Theory and Computation for 2013-2016!
September 25, 2012 Arjan van der Vaart lectures at UF
It was exciting to have a former Ph. D. student of mine give a lecture at UF! Arjan is a faculty member at USF in Chemistry.
May 25, 2012 - LiLi Pan passes her Oral Qualifying Exam
LiLi Pan passed her qualifying Exam today - on to the Ph.D.! Congratulations LiLi!
May 16, 2012 - John Faver gets his Ph.D.!
John took his Oral exam today and passed with flying colors! Congratulations Dr. Faver!
May 14, 2012 - John Zheng and Yipu Miao pass their Oral Qualifying Exams
John Zheng and Yipu Miao passed they qualifying Exams today - on to the Ph.D.! Congratulations John and Yipu!
April 13,2012 - Mona Minkara wins NSF Graduate Research Fellowship!
Congratulations Mona!
April 4, 2012 - AMBER12 is out!
Amber 12 was released today and Nihan's image graces the cover of the user manual. Congratulations Nihan!
February 29, 2012 - Leap day post!
New GPUs deliver about 20-fold speedup over our older GPUs! Microsecond runs for systems <100K atoms are now basically routine!
February 8, 2012 - New Rack of GPUs has Arrived!
We took possession of a new rack of GPUs! 36 Tesla M2090s! Time for some large scale MD and QM calculations!
January 20, 2012
Group member Dr. Ben Roberts has taken up a position with the Centre for eResearch at the University of Auckland, New Zealand. This is a homecoming for Ben. Congratulations Ben!
December 15, 2011
Finally ordered new computer hardware! Lots of GPUs and fat nodes for memory intensive calculations. Can't wait until they are installed in February 2012!
September 30, 2011
Group member Dr. Mark Benson has taken a position with RemedyMD, Inc. Congratulations Mark!
July 14, 2011
Group member Yue Yang has successfully defended his dissertation. He has taken up a postdoctoral position with Dr. Lightstone at Lawrance Livermore National Lab Congratulations Dr. Yue!