Cover letter

I was trained in quantum chemical calculations, classical dynamics simulations,

QM / MM simulations with roof sampling methods, coarse grain modelling, docking studies, electronic structure theory, and exciting energy plans, working as a Principal Scientist at an enzyme engineering company Noor-enzymes Pvt @ Kolkata in India. My role here is to construct the enzyme to improve the activity and stability of the mutant, comparing it to the enzyme WT. My primary research activity focused on modelling small and large systems with different environmental conditions. I learned about the system, which consists of quantum mechanics and classical dynamic calculations on the ground and excited-state levels, to investigate various physical, chemical properties by extracting highly efficient tools such as polarizable density embedding models. In this scenario, I would engage to perform the system such as the energy transport of organic molecules, capture the probe's molecule for solar energy, carbon dioxide capture and storage, protein aggregation, folding and dynamic analogues of protein embedding with membrane using spectroscopic features of structural analysis with novel absorption and fluorescence properties, and more in my head.

I have mastered software packages such as AMBER, GROMACS, GAUSSIAN, GAMESS, CP2K, DALTON, etc. with these tools, I have studied molecular interactions in chemical and biological systems, and emerging novel optical probes for handling chemical systems that will modify the entire properties. In light of these dynamic studies using polarizable density embedding methods in revision, and I published an essay in the journal PCCP, in this essay, we have created static and dynamic aspects of studies. My research interests include the modelling of solvent action on application-oriented projects on elusive reaction mechanisms, as well as the dynamic correlation of the system, as well as some key features of biological application problems with altered environmental conditions. Like many application-oriented relevant molecules in solvent-based and different environments, tools such as force field, computer spectroscopy and ab-initio techniques use tools.

There is a well-established relationship between structure and function of molecules and structure is dependent on many external variables such as environment, temperature, pressure, pH and so on. Therefore, the knowledge of matching the molecular structure with one of these variables and changing the function has greater implications in the field of theoretical and computer- assisted design. My focus is on the modelling of enzymes and we are developing the enzyme to improve the enzymatic activity while comparing the enzyme WT, a biocatalysis reaction in which the molecules in different environments such as polar and non-polar solvents are involved in quantum mechanics and the dynamic simulation process with different forms in solution. The environmental dependence of the average molecular geometry, conformational distribution, reaction dynamics, rate of conformative jumps and charge distribution is investigated with methods such as DFT based and with the help of MD by efficient methods such as force field MD and ab inito MD within the QM / MM framework. And I am interested in another area of research on energy storage materials and CO2 capture and storage with highly efficient environmentally friendly modelling of organic molecules that analyze structural and functional aspects with synergetic support of both theoretical and empirical and more. I had ample experience in handling solid-state processes with theoretical and computer-based approaches.

WORK EXPERIENCE

Principal Scientist

Noor-Enzyme Private Limited [ 01/10/2019 – Current ] City: Kolkata

Country: India

I am involved in many projects that mainly focus on enzymes that should also be active at highly thermostable and alkaline pH values and which are also of great use for many industrial applications with a bioeconomy and are also included in a part of the methodology of drug discovery. Application Scientist

Quantumzyme [ 11/06/2018 – 30/09/2019 ]

City: Bangalore

I worked as an application scientist. It is an enzyme engineering company. My main task was to develop the enzyme to improve the enzyme activity, improve the yield within the stereo enantio specificity and stability as well as to compare it with the WT enzyme.

PGT Chemistry teacher

Velammal, Jain and BVM GLOBAL [ 01/06/2016 – 01/05/2018 ] City: Chennai

I have taken on the subject of chemistry to higher secondary school students. Selvaraj Sengottiyan

Nationality: Indian

Date of birth: 20/01/1985

Gender: Male

+91-978*******

Email address: adgyou@r.postjobfree.com

LinkedIn : https://www.linkedin.com/in/selvaraj-sengottiyan-b80103165/ Address : 15/76 Ellavampalayam, 637102 Salem (India) 1 / 6

Work as a PhD Student in Denmark

University of Southern Denmark [ 04/03/2014 – 30/11/2015 ] City: Odense

Country: Denmark

I have experience in the field of theoretical and computer-assisted chemistry, I was trained in quantum mechanical, classical dynamics and also in QM / MM simulations of various systems, methods for electronic structure calculation, Dalton scripting, polarizable density embedding method, excitation energy analysis and coarse-grained modelling techniques, which I worked on during this time with three more valuable projects and experienced in three other European countries Sweden, Italy and Denmark. Assistant Professor

Jaya Educational Trust [ 29/05/2013 – 02/02/2014 ] City: Chennai

I worked as an assistant professor in the Department of Chemistry at Jaya Educational Institution in Chennai. Project work

University of Rome [ 03/01/2013 – 01/04/2013 ]

City: Rome

Country: Italy

I worked on a research project called 'DNA-drug interaction of ensemble and sampling methods using classical dynamics in Italy.

Collaboration project

KTH Royal Institute of Technology [ 03/05/2010 – 06/09/2012 ] City: Stockholm

Country: Sweden

In the research project "'Optical modelling probe in small and large systems and the Metallo-solvatochromic reaction of organic molecules with different environments" "for what I experienced with quantum chemical and molecular dynamics simulation techniques further solar energy capturing technology of the electron transfer process in Sweden.

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Research assistant

Bharathidasan University [ 01/09/2008 – 02/04/2010 ] City: Trichy

After completing my master's degree, I worked as a scientific assistant in the field of theoretical and computer- assisted chemistry, the project in which I dealt with enzymatic catalysis reactions in biomolecules, the ghost interaction of metallic organic probes in an electronic system, molecular docking systems and drug delivery systems using quantum mechanical methods.

CONFERENCES AND SEMINARS

CONFERENCE ATTENDED

'' Winter School for Theoretical Chemistry and Spectroscopy'' held on 7-11th December 2014 at Han Sur-Lesse in Belgium.

''AMBER WORKSHOP'' held on 6-11th June 2014,Barcelona in Spain.

"EMBO, Bimolecular Simulation Organized by Michael Nilges and Rebecca Wade, Paris, France, 26 June -4 July 2010.

"Changing paradigms of Theoretical and Computational Chemistry: From Atoms to Molecular clusters"

(TCCC-2009, 18-20 December)Organized by Department of Chemistry & Interdisciplinary School of Scientific Computing, University of Pune, Pune.

"Theoretical Chemistry Symposium (TCS-2009)". Organized by IISc, Bangalore, India held on 18-22th Jan 2009.

"Chem. –Fusion 2008", organized by Ramakrishna Vidhyalaya Mission college, Coimbatore, India, held on 14

−15th Feb 2008.

EDUCATION AND TRAINING

Masters in Chemistry

Bharathiar University [ 01/06/2006 – 01/06/2008 ]

Address: (India)

Field(s) of study: Natural sciences, mathematics and statistics Final grade : First

Thesis : Thermal Behaviour of Styrene Methyl Methacrylate Copolymers I obtained my Master in Chemistry with 71.77% from Bharathiar University CBM College in Coimbatore and I did as a research project entitled "'Thermal Behaviour of Styrene Methyl Methacrylate Copolymers'" the project that I treated as the materials that affect the property in terms of temperature. It published in Polymer Science Journal. I have achieved the prestigious award in the state level second prize for the chemistry quiz competition. 3 / 6

Bachelors in Chemistry

Periyar University [ 01/06/2003 – 01/06/2006 ]

Address: (India)

Final grade : First

I achieved a total of 67.3% of all students in chemistry and was selected as a quality controller in one of the leading companies MALCO in India.

Higher secondary education

State board

Final grade : Distinction

In the 12th standard, I reached 79.4%.

Secondary education

State board

Final grade : High Distinction

In the 10th standard, I received 86.4%.

COMMUNICATION AND INTERPERSONAL SKILLS

Effective communication skill

I am a good listener and, at the same time, I can fully explain what I think. ORGANISATIONAL SKILLS

Team leading

Never being late, thinking positively, expecting little and working more, being confident and always smiling are my strengths, which are below my organizational abilities. JOB-RELATED SKILLS

Computational chemist

Dealing with various software packages such as Gaussian, Gamess, Bernstein, Gromacs, CP2K, MODELLER, Dalton, FORTRAN, a little knowledge of machine learning part and Python script calculations I continue working on various platforms such as Windows and Linux.

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PUBLICATIONS

Journals

1. Sengottaiyan Selvaraj and Selvan Nehru, Integrating the electronic properties of Prodan by parameterisation: Bridging theory with experiment. J. Mol.Struct. (2019) revision. 2. Okoli C, Selvaraj S, Arul Murugan N, Pavankumar A.R, Ågren H, Gunaratna Kuttuva Rajarao, "In silico modeling and experimental evidence of coagulant protein interaction with precursors for nanoparticle functionalization", Journal of Biomolecular Structure and Dynamics, 31(10), 1182-1190 (2013). 3. S. Selvaraj, N. Arul Murugan and H. Agren “Al3+ induced planarization, conformational arrest and metallochromic shift in a pyrimidine dione dye: Insight from integrated hybrid quantum-classical calculations. Phys. Chem. Chem. Phys., 2012, 14, 2339-2345.

4. M. Asha Jhonsi, S. Selvaraj, G. Paramaguru, A. Kathiravan, P. Venuvanalingam* and R. Renganathan*

"Spectroscopic and Molecular Docking Investigations on the Interaction of Rutin with Bovine Serum Albumin” Z. Phys. Chem. 225 (2011) 1–14.

5. G. Paramaguru, A. Kathiravan, S.Selvaraj, P.Venuvanalingam and R.Renganathan, “Interaction of anthraquinone dyes with lysozyme: Evidences from spectroscopic and docking studies”, J. Hazard. Matter. 175

(2010) 985– 991.

MOTIVATION

Intention

I would be fascinated to play with chemistry because I would like to have a higher education to make a difference. Nowadays, theoretical and computer-aided techniques would help design many molecule strategies that emphasize modelling and develop technologies; I have developed the many enzymes that further develop the catalysis reaction mechanism to improve enzymatic activity and stability compared to the WT enzyme; I have trained many methods that emphasize homology modelling, docking, quantum mechanical calculations, MD, QM

/ MM screen sampling, screening analysis for the mutants, and finally QZyme Score, and then evaluate the activity test for the entire system. I like chemistry so much in the field of quantum mechanics, classical dynamics and the development of hybrid QM / MM framework sampling and the simulation of molecular dynamics to solve Physio-chemical problems. I think I have the skills necessary to work in chemical and biological problems, and then I will improve the respective skills and abilities, etc. I have trained in quantum chemical calculations, polarizable density embedding methods, classical dynamics simulations, coarse-grained modelling, electronic structure theory, excited energy calculations, and the process, exciting dynamics of biological systems compared to reference materials, charge transfer system of donor and acceptor material that overlaps strongly with the multi- chromophore. I have mastered software packages such as amber, gromacs, gaussian, gamess, and dalton with these tools, and have studied molecular interactions in chemical and biological systems, and even novel optical probes for useful systems that modify their entire properties. Based on these studies on embedding density, the excitation energy varies according to the environmental conditions and I have published an essay in the PCCP Journal, in this essay; I have conducted static and dynamic aspects of studies. a* b

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RECOMMENDATIONS

Docent in Theoretical Chemistry and Biology

Name: Arulmurugan

Phone number: +46-734******

Email: adgyou@r.postjobfree.com

Greetings, I am happy to write this letter of reference for our student Mr.S. Selvaraj in connection with his Ph.D. application. He had a lot of exposure in the field of theoretical and computational chemistry, particularly he worked many projects at Quantumzyme industry (Bangalore, India) right now. It is an enzyme engineering company. They are mainly focused on increase the enzyme activity compared with WT enzyme. He is working at enzyme catalysis reaction in the bio-chemical assay to increase the enzymatic activity eventually to get the better yield within the stereospecific condition. He has used QM/MM techniques

(AMBER package) to compute the PMF curve for both WT and mutated enzymes. He visited our group on May-2010, for doing projects under Erasmus program. He was a brilliant student with bright academic records. He was working with me for one year and five months in the field of Theoretical and Computational Chemistry; particularly he is interested in Molecular dynamics and QM/MM Simulation methods, Spectrochemical analysis of excitation spectra, membrane-probe and dynamics of lipid-membrane interactions and Electronic structure calculation methods. He has done fairly well in all the projects that we have assigned to him and this has given him one publication in a short tenure, that has been accepted in the PCCP journal and already he had two publications (Z. Phys. Chem.and J. Hazard. besides learning, electronic structure calculations). He has often expressed his very good aptitude and motivation in research. He has good grasp of the basic concepts and advancements in his research area. He is quite interested in pursuing further research. Selvaraj is sincere, hardworking and has pleasant movements. I have no hesitation to recommend him for work in visiting to your laboratory of under PhD programme. He has a good command of English and is well communicative. Based on these I strongly recommend him to your lab. Assistant Professor

Name: Nehru

Phone number: +91-787*******

Email: adgyou@r.postjobfree.com

Greetings!

I am happy to write this reference about Mr.S.Selvaraj whom I know personally for the past few years. He has been experienced in the field of theoretical and computational chemistry around Europe and he is a brilliant student with good academic records. Selvaraj scored high marks in M.Sc. and worked on a research project entitled “Thermal behavior of Styrene –Methylmethacrylate copolymers” for his Master of Science degree in CBM College, Bharathiar University. Personally, he has been worked with me for five months in the field of Theoretical and Computational Chemistry; particularly he is interested in Molecular dynamics and Simulation methods, Polarizable density embedding methods, drug design, Host-guest interactions, Enzyme catalysis and Electronic structure calculation methods. I could see that he has very quickly grasped the fundamentals of theoretical chemistry and learned the knack of running complicated calculations. He is a very hard working person with strong motivations for doing good science. He has done effectively well all the projects; He is well conversant with handling Bio-molecular databases and related things. With this background I strongly hope that he fits very well in anyother research group. He will be much benefited from the exposure and training in computational lab and this will help him in a greater way to complete his Ph.D. work in a better way. I should be grateful and happy if this opportunity is given to Mr.S. Selvaraj. I Strongly Recommend him for this opportunity. 6 / 6

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