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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.

Chen Shmueli

Position: Ph.D. Student 


Research Interest:  


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 Zev (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.


Michal Roth

Position: M.Sc. Student


Research Interests: My research is aimed at extending the ZITA technique using betaine clusters. Yoni Toker's lab has shown that rather than producing a complex containing a molecular ion of choice and one betaine molecule, one can also produce clusters containing up to 8 betaine molecules. Thus, by studying the photo-absorption of these clusters one can not only determine whether a chromophore's absorption is shifted by an electric field, but also determine the shift in absorption as a function of the applied electric field.  

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:

My research mainly deals with protein-peptide docking for cortactin SH3-domain. The strategy is based on computationally screening of a large number of peptides and the most promising will be tested in the lab. Such peptides can act as inhibitors of the SH3-domain's interaction with WASp-Interacting protein (WIP) or WASP proteins, as these protein-protein interactions are weak.

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.


Renana Schwartz​​

Position: Ph.D. 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. Vered Wineman-Fisher

Position: Post-Doc



Research Interests: 

Orly Aminov  

Position: M.Sc. Student


Research Interests: My research deals with atomic surface reduction of interfaces using experimental tools like atomic layer deposition. The experimental work is complemented by computational studies, using DFT calculations. Using DFT, I study the mechanism of the degradation of organo-metallic compounds (e.g. trimethyl aluminum).


Former Members

Name and position in group              


Dr. Sooraj K, post-doc




Dr. Susanta Das, post-doc


Dr. Sandeep Kumar , post-doc


Dr. Anil Mhashal , post-doc


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.



Dr. Yaron Pshetitsky, Ph.D.


Efrat Pahima, 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.



 INSPIRE Faculty Fellow, School of Chemistry, IISER Thiruvananthapuram, Kerala, India



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 at Dr. Igor Schapiro's group, The Hebrew University of Jerusalem


 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


Dr. Amreen Bano

Position: Post-Doc 


Research Gate

Google Scholar

Research Interests: 

My research domain lies under computational materials science. At present I am working on the advancement of cathode materials for Li-ion batteries in terms of high energy density.


The Major Group 

Computational Chemistry • Chemical Biology • Materials Science