A
Ashutosh Kumar
Researcher at Indian Institute of Technology Bombay
Publications - 392
Citations - 11629
Ashutosh Kumar is an academic researcher from Indian Institute of Technology Bombay. The author has contributed to research in topics: Chemistry & Medicine. The author has an hindex of 45, co-authored 253 publications receiving 8751 citations. Previous affiliations of Ashutosh Kumar include Ahmedabad University & Tata Institute of Fundamental Research.
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Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
Robert M. Parrish,Lori A. Burns,Daniel G. A. Smith,Andrew C. Simmonett,A. Eugene DePrince,Edward G. Hohenstein,Uğur Bozkaya,Alexander Yu. Sokolov,Roberto Di Remigio,Ryan M. Richard,Jérôme F. Gonthier,Andrew M. James,Harley R. McAlexander,Ashutosh Kumar,Masaaki Saitow,Xiao Wang,Benjamin P. Pritchard,Prakash Verma,Henry F. Schaefer,Konrad Patkowski,Rollin A. King,Edward F. Valeev,Francesco A. Evangelista,Justin M. Turney,T. Daniel Crawford,C. David Sherrill +25 more
TL;DR: A wide range of new theoretical methods and analyses have been added to the code base, including functional-group and open-shell symmetry adapted perturbation theory, density-fitted coupled cluster with frozen natural orbitals, orbital-optimized perturbations and coupled-cluster methods, and the "X2C" approach to relativistic corrections, among many other improvements.
Journal ArticleDOI
Mechanisms of genotoxicity. A review of in vitro and in vivo studies with engineered nanoparticles.
TL;DR: The need for appropriate methodologies to be used for investigation of genotoxic effects of NPs, in vitro and in vivo is suggested and advantages and potential problems with different methods are described.
Journal ArticleDOI
Pre‐fibrillar α‐synuclein variants with impaired β‐structure increase neurotoxicity in Parkinson's disease models
Damla Pinar Karpinar,Madhu Babu Gajula Balija,Sebastian Kügler,Felipe Opazo,Nasrollah Rezaei-Ghaleh,Nora Wender,Hai-Young Kim,Grit Taschenberger,Björn H. Falkenburger,Henrike Heise,Ashutosh Kumar,Dietmar Riedel,Lars Fichtner,Aaron Voigt,Gerhard H. Braus,Karin Giller,Stefan Becker,Alf Herzig,Marc Baldus,Herbert Jäckle,Stefan Eimer,Jörg B. Schulz,Christian Griesinger,Markus Zweckstetter +23 more
TL;DR: The results show a striking correlation between αS aggregates with impaired β‐structure, neuronal toxicity and behavioural defects, and they establish a tight link between the biophysical properties of multimeric αS species and their in vivo function.
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Engineered ZnO and TiO(2) nanoparticles induce oxidative stress and DNA damage leading to reduced viability of Escherichia coli.
TL;DR: The study substantiates the need for reassessment of the safety/toxicity of metal oxide ENPs and demonstrates that ZnO and TiO(2) ENPs induce oxidative stress leading to genotoxicity and cytotoxicity in E. coli.
Journal ArticleDOI
Psi4 1.4: Open-source software for high-throughput quantum chemistry
Daniel G. A. Smith,Lori A. Burns,Andrew C. Simmonett,Robert M. Parrish,Matthew C. Schieber,Raimondas Galvelis,Peter Kraus,Holger Kruse,Roberto Di Remigio,Asem Alenaizan,Andrew M. James,Susi Lehtola,Jonathon P. Misiewicz,Maximilian Scheurer,Robert A. Shaw,Jeffrey B. Schriber,Yi Xie,Zachary L. Glick,Dominic A. Sirianni,Joseph Senan O’Brien,Jonathan M. Waldrop,Ashutosh Kumar,Edward G. Hohenstein,Benjamin P. Pritchard,Bernard R. Brooks,Henry F. Schaefer,Alexander Yu. Sokolov,Konrad Patkowski,A. Eugene DePrince,Uğur Bozkaya,Rollin A. King,Francesco A. Evangelista,Justin M. Turney,T. Daniel Crawford,C. David Sherrill +34 more
TL;DR: A rewrite of the top-level computation driver, and concomitant adoption of the MolSSI QCARCHIVE INFRASTRUCTURE project, makes the latest version of PSI4 well suited to distributed computation of large numbers of independent tasks.