Assistant Professor Computer Aided

Hari Datt Pandey

Resume

Research Experience

****-****: RA, University of Nevada Reno, Department of Chemistry 2018-2020: Postdoc, University of California Riverside, Department of Chemistry

****-*023: Postdoc, University of Texas Medical Branch Galveston 2023-present: Assistant professor of Chemistry/Biochemistry, Allegheny College, PA

Protein Biochemistry, Molecular Biophysics, Molecular dynamics simulations, Computer aided Drug designing

Computed thermodynamics properties of molecules and assemblies, binding free energy of ligand to virus, thermodynamics of hydro- gen bonding, protein solvation dynamics, protein conformation, and molecular recognition. Performed the normal mode analysis and op- timized a force field for AIB8 alpha helix.

Thermal transport in molecular junctions, vibrational probes, IR spectroscopy, Intramolecular vibrational energy relaxation (IVR) and boundary conductance

Studied thermalization process, scattering rates, the density of states, and thermal conductance of the molecular junctions. Investigated the rate of thermalization at the oligomer interfaces between gold and other materials. Computed the asymmetry in the vibrational energy transmission and vibrational lifetime. Performed Fermi resonance analysis to calculate the energy flow

Teaching Experience

• Chemistry Theory and lab: 7 years (UNR 4 years and NSS 2 years, Allegheny 1 years)

• Biochemistry Theory and lab: 1 years Allegheny,

• Physics Theory:3 years (NSS 3 years)

• Pharmacy and Pharmacology: 5 years, (ICH, 5 years) Experienced Methodologies

Ab-initio (HF, Post-HF and multi-reference methods) DFT MD simulations First principal/ab MD simulations Perturbation theory Green’s function methods FMO QM/MM., Pharmacophore model- ing, QSAR, Docking, enhanced sampling techniques.

Software Contribution

Developed a C++/Python program package that calculates the vibra- tional lifetime, anharmonic couplings, thermalization process, and en- ergy flow pathway.

Grants and Awards

• Travel grant, Argonne National Laboratory The University of Chicago, Illinois/MICCoM

• RA and TA, University of Nevada Reno

• Outstanding graduate chemistry award, University of Nevada Reno

Membership

ACS, APS, AMS and AAAS.

Publications and Conferences

Published articles in APS, ACS, Chem.Phys, JCP, and European jour- nals. Publications: https://scholar.google.com/citations? user=JmHv03YAAAAJ&hl=en

Allegheny College, Pennsylvania

H +1-775-***-****

B *******@*********.***

Education

2018 Ph.D.

Chemistry/Chemical Physics,University of Nevada Reno 2012 M.S.

Applied and Pure Mathematics,University of Nevada Reno 2001 B.Sc.

Physics, Chemistry and Mathematics,Tribhuvan University Current Position

• Assistant Professor of Chemistry and biochemistry: Full time, Allegheny College, Meadville, PA

• Adjunct Faculty, College of Science, Engineering, & Technology: Online, Grand Canyon University, AZ

Additional Education and Trainings

• Postgraduate in AI/ML

• Computational chemistry: The University of Chicago, Argonne National Lab/MICCoM

• ACS,Axion Labs & training institute Hands-on

Training:HPLC/GC & LC/MS

Technical skills and experties

Computer and Programming skills:

C, C++, Fortran, Python, Matlab, R, Linux

Scientific software application skills:

Gamess, Gaussian, Molpro, Gromacs, CHARMM, Amber,

Quantum Espresso, VASP/LAMMPS, LATEX, VMD/NAMD,

PyMol, AutoDock Vina, SWISS ADME, all softwares

Artificial intelligence/Machine Learning skills:

Supervised/unsupervised learning, Regression, classifica- tion, Ensemble techniques, clustering, Neural network, ANN. CNN, TensorFlow, and Keras, Computer vision, sta- tistical learning.

Mathematical Skills:

Numerical analysis, ODE/PDE/IE, special functions, Inte- gral transforms, algebra, topology, statistical analysis, Me- chanics, and Nonlinear dynamics.

Writing and communication skills:

Writing manuscripts, projects and proposals, presentations, talks, and posters

Scientific analysis skills and expertise

MD simulations, Perturbation theory, Spectroscopy, Green’s function techniques, force field optimization. Ab-initio QM, GF, DFT, VPT, 2PT, MRPDFT, QM/MM, Docking, Phar-

macophore modeling, Lead optimization, QSAR

b c

bNSS=National School of Sciences, Nepal

cICH= Institute of community health, Nepal

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