Global ETD Search

Autonomous First-Principles Design of Transition Metal Complexes

Arunachalam, NaveenMassachusetts Institute of Technology2023

… While high-throughput virtual screening (HTVS) workflows and density functional theory (DFT) have emerged as powerful tools for discovering new TMCs, exhaustive design space exploration remains a formidable challenge due to the combinatorial growth of possible complexes with respect to …

mit Repository record for Autonomous First-Principles Design of Transition Metal Complexes (opens in a new tab)

Identification and Inhibition of Fosfomycin Resistance Enzymes for Structure-Based Drug Design

Wiltsie, VanessaUniversity of Alabama Libraries2025

… in silico high-throughput virtual screening (HTVS) to identify inhibitors of fosfomycin resistance enzymes.The purpose of this work is to characterize fosfomycin resistance enzymes and identify enzymatic inhibitors to restore the functionality of fosfomycin. First, we identified and …

alabama Repository record for Identification and Inhibition of Fosfomycin Resistance Enzymes for Structure-Based Drug Design (opens in a new tab)

Using Data-Driven Models to Understand Transition Metal Catalyst Energy Landscapes and Metal-Organic Framework Stability

Nandy, AdityaMassachusetts Institute of Technology2023

… Computational high-throughput virtual screening (HTVS) with first-principles density functional theory (DFT) can play a valuable role in unearthing design rules for scalable and viable synthetic analogues that preserve selectivity and activity observed only in enzymes. Single-site catalysts …

mit Repository record for Using Data-Driven Models to Understand Transition Metal Catalyst Energy Landscapes and Metal-Organic Framework Stability (opens in a new tab)

TIMELESS QUESTIONS AND MODERN CHALLENGES: A JOURNEY FROM THE ORIGIN OF LIFE IN HYDROTHERMAL VENTS TO ELECTROCHEMICAL CO2 REDUCTION

PANICO, FRANCESCOUniversità degli Studi di Milano2026

… for CO2 reduction. Oceanic hydrothermal vents (HTVs) are geological structures that played a key role 4 billion years ago in the formation of the very first organic molecules on our planet and, eventually, life itself. The minerals composing the vent structure, mainly iron (-nickel) sulphides …

milano Repository record for TIMELESS QUESTIONS AND MODERN CHALLENGES: A JOURNEY FROM THE ORIGIN OF LIFE IN HYDROTHERMAL VENTS TO ELECTROCHEMICAL CO2 REDUCTION (opens in a new tab)

Binding Affinity Optimization of α-Conotoxin MII Analogs to Nicotinic Acetylcholine Receptors

Phillips, Paul

boise Repository record for Binding Affinity Optimization of α-Conotoxin MII Analogs to Nicotinic Acetylcholine Receptors (opens in a new tab)

Structure- and Ligand-Based Design of Novel Antimicrobial Agents

Hevener, Kirk Edward2016

… be used for high-through put virtual screening (HTVS). Additionally, insights gained on the location and possible function of key mutation sites on the flexible loops will facilitate the design of new, potent inhibitors of DHPS that can bypass resistance mutations that render sulfonamides …

tenn-hsc Repository record for Structure- and Ligand-Based Design of Novel Antimicrobial Agents (opens in a new tab)