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Keywords

Statistical mechanical theory, Classical and quantum molecular simulations, Statistical data analysis

Countries

United States

Biography

My research focuses primarily on molecular-level drug design and applications of metal chelation and NMR relaxation in biophysics and medicine, drawing on insights from statistical mechanics, quantum mechanics, molecular simulations, and statistical data analysis.

Activities

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Works (8)

Molecular Modes Elucidate the Nuclear Magnetic Resonance Relaxation of Viscous Fluids

The Journal of Physical Chemistry B
2024-08-22 | Journal article
DOI: 10.1021/acs.jpcb.4c02631
Part of ISSN: 1520-6106
Part of ISSN: 1520-5207
Contributors: Arjun Valiya Parambathu; Thiago J. Pinheiro dos Santos; Walter Chapman; George J. Hirasaki; D. Asthagiri; Philip Singer
Source: Self-asserted source
Thiago José Pinheiro dos Santos

Theory and modeling of molecular modes in the NMR relaxation of fluids

The Journal of Chemical Physics
2024-02-14 | Journal article
DOI: 10.1063/5.0180040
Contributors: Thiago J. Pinheiro dos Santos; Betul Orcan-Ekmekci; Walter G. Chapman; Philip M. Singer; Dilipkumar N. Asthagiri
Source: check_circle
Crossref

Thermal and concentration effects on 1H NMR relaxation of Gd3+-aqua using MD simulations and measurements

Physical Chemistry Chemical Physics
2022 | Journal article
DOI: 10.1039/D2CP04390D
Contributors: Thiago J. Pinheiro dos Santos; Arjun Valiya Parambathu; Carla C. Fraenza; Casey Walsh; Steve G. Greenbaum; Walter G. Chapman; Dilip Asthagiri; Philip M. Singer
Source: check_circle
Crossref

A molecular study on the behavior of polyethoxylated alkyl ethers surfactants in a water/n-alkane interface

Colloids and Surfaces A: Physicochemical and Engineering Aspects
2022-10 | Journal article
DOI: 10.1016/j.colsurfa.2022.129627
Part of ISSN: 0927-7757
Contributors: Thiago José Pinheiro dos Santos
Source: Self-asserted source
Thiago José Pinheiro dos Santos

Comment on “Calculation of Solid–Fluid Interfacial Free Energy with Consideration of Solid Deformation by Molecular Dynamics”

The Journal of Physical Chemistry A
2022-03-17 | Journal article
DOI: 10.1021/acs.jpca.1c07474
Contributors: Arjun Valiya Parambathu; Thiago J. Pinheiro dos Santos; Walter G. Chapman; Dilipkumar N. Asthagiri
Source: check_circle
Crossref

Predicting 1H NMR relaxation in Gd3+-aqua using molecular dynamics simulations

Physical Chemistry Chemical Physics
2021 | Journal article
DOI: 10.1039/D1CP03356E
Contributors: Philip M. Singer; Arjun Valiya Parambathu; Thiago J. Pinheiro dos Santos; Yunke Liu; Lawrence B. Alemany; George J. Hirasaki; Walter G. Chapman; Dilip Asthagiri
Source: check_circle
Crossref

Fick Diffusion Coefficients via Molecular Dynamics: An Alternative Approach in the Fourier Domain

2020-07-24 | Preprint
DOI: 10.26434/chemrxiv.12693458.v1
Contributors: Thiago José Pinheiro dos Santos; Frederico W. Tavares; Charlles Abreu
Source: check_circle
Crossref

Self-diffusion coefficients of methane/n-hexane mixtures at high pressures: An evaluation of the finite-size effect and a comparison of force fields

The Journal of Supercritical Fluids
2020-01 | Journal article
DOI: 10.1016/j.supflu.2019.104639
Part of ISSN: 0896-8446
Contributors: Thiago José Pinheiro dos Santos
Source: Self-asserted source
Thiago José Pinheiro dos Santos
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