Group Members

Dr. Prashant Gupta 

Position: Post-Doc



 Google Scholar


Research Interests: 

Understanding diverse heterogeneous systems (solid-liquid interface, proteins, ion-water clusters, bulk solvated system). Both in the condensed and gas phase using force field and ab-initio based molecular dynamics simulations. Currently, I am working on enzyme catalysis in terpene synthases using QM/MM methods.

Dr. Ortal Marciano​

Position: Post-Doc


Research Interests: My research focuses on energy calculations of copper binding proteins (Atox, CuSB, CuSF)


Dr. Tamar Ansbacher​

Position: Senior Researcher


Research Interests: In our research, we investigate the detailed mechanism for taxadiene formation by taxadiene synthase. This contains a sequence of ring-closures and proton transfer steps, using computational hybrid QM/MM methods.


Yaron Pshetitsky​

Position: Ph.D. Student


Research Interests: ­­­My research mainly focuses on computational enzymology, particularly molecular modeling of enzymatic assisted hydride transfer reaction in DHFR. In addition, we develop software tools that helps conducting the simulations, and analyzing the data.


Masha Nihamkin​

Position: Ph.D. Student


Research Interests: ­­­The ion abundance of molecular clusters of chiral amino acids can strongly depend on their chiral composition. For example, the Serine octamer and the 12-mer of Proline are strongly enhanced by using enantiopure precursors. My research focuses on the influence of chiral composition of clusters of amino acids with other chiral amino acids and molecules on the ion abundance and in particular on the magic numbers that represent particularly stable structures.

Keren Raz

Position: Ph.D. Student


Research Interests: ­­­My research mainly deals with enzyme catalysis of formation of terpenes. In order to do so, I am using QM/MM methods. Currently I am investigating the mechanism of the bacterial di-terpene CotB2.

Shani Levi

Position: Ph.D. Student


Research Interests: My research deals with Terpenes cyclization catalyzed inside a supramolecular capsule. I mainly focus on understanding the mechanism of cyclization of farnesyl acetate inside the capsule by applying hybrid QM/MM methods.


Renana Schwartz​

Position: M.Sc. Student


Research Interests: Exploring the motions of the CueR (Copper Efflux Regulator) protein using molecular dynamics simulations with electron paramagnetic resonance (EPR)-derived information. The computational research is accompanied by "wet-lab" bio-chemical experiments.

Dr. Sooraj K

Position: Post-Doc



 Google Scholar

Research Interests: Understanding the mechanism and kinetics of chemical reactions of diverse applications using computational studies. Currently, I am working on the development of cathode materials for lithium-ion batteries (LIBs) and mechanism of degradation of electrolyte on the cathode surfaces of LIBs.

Dr. Arup Chakraborty​

Position: Post-Doc


Research Gate 

Google Scholar

Research Interests: My area of research is computational condensed matter physics. At present, I am involved in searching for cathode materials for Li-ion batteries with high energy density and in the study of nano-clusters.


Reem Tarabeh​

Position: M.Sc. Student


Research Interests:


Former Members

Name and position in group              


Dr. Susanta Das


Dr. Sandeep Kumar 


Dr. Anil Mhashal 


Dr. Vijay Singh, Post-doc

Dr. Mudit Dixit, Post-doc


Dr. Tali Engel, Ph.D.


 Dr. Alex Vardi, Post-doc


Dr. Alina Osnis, Ph.D.


Dr. Amir Rubinstein, M.Sc.


Dr. Asaf Azuri, M.Sc.


 Ben Dlugatch, M.Sc.


Dr. Dvir Doron, Ph.D.



Efrat Pahima, M.Sc.


Jennifer Shulamit Shpilman, M.Sc.


Haim Sazan, M.Sc.


Hila Martziano, M.Sc.


 Karin Povolozki, M.Sc.



Dr. Michal Weitman, Post-doc


Dr. Monica Kosa, Post-doc



Dr. Reuven Eitan, Post-doc


Yehoshua Freud, M.Sc.


Neta Nitoker, M.Sc.



Post-doctoral Fellow, Michigan State University


Post-doctoral Fellow, University of Luxembourg


Post-doctoral Fellow,Uppsala University, Sweden


Post-doctoral Fellow, CEA-Liten, Grenoble, France


Post-doc at University of Pittsburgh


Senior researcher, Blavatnik Center of Drug Discovery, TAU 


 Researcher at Pepticom


Chem & Energy Tech. Manager LG electronics


Scientific advisor at Pearl Cohen Zedek Latzer Baratz


Senior researcher, Weizmann Institute of Science




Chemical Toxicologist at Teva Pharmaceutical Industries Ltd in the Chemical & Computational Toxicology team






 Ph.D. student, Bar-Ilan University


Head of quality assurance, Shaniv Paper Industries Ltd.


Chromatography and Mass-Spectroscopy Application support and training at Eldan Electronic Instruments Co. Ltd.


Head of Mass Spectrometry Unit, Bar-Ilan University


Computational Chemistry Unit, Organic Chemistry

Department, Schulich Faculty of Chemistry, Technion


Software developer, Optimata


Computational chemist, Evogene


 Molecular hematology lab worker, Sheba medical center


Maor Ben Noach​

Position: M.Sc. Student


Research Interests: My research deals with High Energy Materials and their stability. I mainly focus on understanding the mechanisms and kinetics of the decomposition processes.


The Major Group 

Computational Chemistry • Chemical Biology • Materials Science