Ali Rahnamoun

Advanced Mechanical Technology (United States) — United States

Computer Science · Physical Sciences

12h-index2.4kcitations29works0.02yr avg
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Research Topics

Parallel Computing and Optimization Techniques(5), Machine Learning in Materials Science(5), Energetic Materials and Combustion(4), Silicone and Siloxane Chemistry(4), Spectroscopy and Quantum Chemical Studies(3)

Publications29 total

Computationally Driven Discovery and Characterization of SIRT3-Activating Compounds that Fully Recover Catalytic Activity under <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:mrow> <mml:msup> <mml:mrow> <mml:mi>NAD</mml:mi> </mml:mrow> <mml:mo>+</mml:mo> </mml:msup> </mml:mrow> </mml:math> Depletion
Physical Review X·2024Open Access
Computationally Driven Discovery and Characterization of SIRT3 Activating Compounds that Fully Recover Catalytic Activity under NAD <sup>+</sup> Depletion
2023· 2 citedOpen Access
AmberTools
Journal of Chemical Information and Modeling·2023· 1.6k citedOpen Access
JAX-ReaxFF: A Gradient-Based Framework for Fast Optimization of Reactive Force Fields
Journal of Chemical Theory and Computation·2022· 42 citedOpen Access
A Polarizable Cationic Dummy Metal Ion Model
The Journal of Physical Chemistry Letters·2022· 5 cited
A Polarizable Cationic Dummy Metal Ion Model
2022· 1 citedOpen Access
JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
2022Open Access
JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
2022· 1 citedOpen Access
JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
2021· 1 citedOpen Access
JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
2021· 2 citedOpen Access
Amber 2021: Reference Manual
Open Repository and Bibliography (University of Luxembourg)·2021· 171 cited
ReaxFF/AMBER—A Framework for Hybrid Reactive/Nonreactive Force Field Molecular Dynamics Simulations
Journal of Chemical Theory and Computation·2020· 34 citedOpen Access
Surface Curvature and Aminated Side-Chain Partitioning Affect Structure of Poly(oxonorbornenes) Attached to Planar Surfaces and Nanoparticles of Gold
Langmuir·2020· 4 citedOpen Access
The effect of atomic oxygen flux and impact energy on the damage of spacecraft metals
Advances in Space Research·2020· 25 cited
Ionic Environment Affects Bacterial Lipopolysaccharide Packing and Function
Langmuir·2020· 14 cited
Chemical dynamics characteristics of Kapton polyimide damaged by electron beam irradiation
Polymer·2019· 56 cited
Erosion of Spacecraft Metals due to Atomic Oxygen: A Molecular Dynamics Simulation
Journal of Spacecraft and Rockets·2019· 20 cited
Using an environmentally-relevant panel of Gram-negative bacteria to assess the toxicity of polyallylamine hydrochloride-wrapped gold nanoparticles
Environmental Science Nano·2017· 38 citedOpen Access
ReaxFF Reactive Force-Field Study of Molybdenum Disulfide (MoS<sub>2</sub>)
The Journal of Physical Chemistry Letters·2017· 166 cited
Atomistic-Scale Simulations of Defect Formation in Graphene under Noble Gas Ion Irradiation
ACS Nano·2016· 149 citedOpen Access
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Frequent Co-authors

Adri C. T. van Duin(14), Hasan Metin Aktulga(10), Mehmet Cagri Kaymak(10), Kenneth M. Merz(10), Kurt A. O’Hearn(9), Andreas W. Götz(3), Madushanka Manathunga(3), Rigoberto Hernandez(3), David A. Case(2), Kellon Belfon(2), David S. Cerutti(2), Vinícius Wilian D. Cruzeiro(2), Holger Gohlke(2), Saeed Izadi(2), Koushik Kasavajhala(2), Edward J. King(2), Tom Kurtzman(2), Tai‐Sung Lee(2), Pengfei Li(2), Tyler Luchko(2)