Computational discovery of transition-metal complexes: from high-throughput screening to machine learning
Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …
materials. The behavior of the metal–organic bond, while very tunable for achieving target …
OPLS4: Improving force field accuracy on challenging regimes of chemical space
We report on the development and validation of the OPLS4 force field. OPLS4 builds upon
our previous work with OPLS3e to improve model accuracy on challenging regimes of drug …
our previous work with OPLS3e to improve model accuracy on challenging regimes of drug …
Alchemical Transformations and Beyond: Recent Advances and Real-World Applications of Free Energy Calculations in Drug Discovery
Computational methods constitute efficient strategies for screening and optimizing potential
drug molecules. A critical factor in this process is the binding affinity between candidate …
drug molecules. A critical factor in this process is the binding affinity between candidate …
The maximal and current accuracy of rigorous protein-ligand binding free energy calculations
Computational techniques can speed up the identification of hits and accelerate the
development of candidate molecules for drug discovery. Among techniques for predicting …
development of candidate molecules for drug discovery. Among techniques for predicting …
On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond
Approximate solutions to the ab initio electronic structure problem have been a focus of
theoretical and computational chemistry research for much of the past century, with the goal …
theoretical and computational chemistry research for much of the past century, with the goal …
A cloud computing platform for scalable relative and absolute binding free energy predictions: New opportunities and challenges for drug discovery
Free energy perturbation (FEP) has become widely used in drug discovery programs for
binding affinity prediction between candidate compounds and their biological targets …
binding affinity prediction between candidate compounds and their biological targets …
Impacting drug discovery projects with large-scale enumerations, machine learning strategies, and free-energy predictions
Binding free energy predictions of small molecules are becoming increasingly impactful in
drug discovery campaigns. By efficiently and reliably identifying potent and selective …
drug discovery campaigns. By efficiently and reliably identifying potent and selective …
Molecular insights into ferric-siderophore transport by the putative TonB-dependent transporter in Mycobacterium tuberculosis
G Shankar, Y Akhter - Journal of Biomolecular Structure and …, 2024 - Taylor & Francis
Iron acquisition is critical to the virulence of Mycobacterium tuberculosis (Mtb), the causative
agent of tuberculosis. To acquire iron within the host, Mtb secretes siderophores that chelate …
agent of tuberculosis. To acquire iron within the host, Mtb secretes siderophores that chelate …
Computing metal‐binding proteins for therapeutic benefit
Over one third of biomolecules rely on metal ions to exert their cellular functions. Metal ions
can play a structural role by stabilizing the structure of biomolecules, a functional role by …
can play a structural role by stabilizing the structure of biomolecules, a functional role by …
OPLS5: Addition of Polarizability and Improved Treatment of Metals
We report on the development and validation of the OPLS5 force field. OPLS5 further
extends the accuracy of our previous model (OPLS4) with the addition of explicit polarization …
extends the accuracy of our previous model (OPLS4) with the addition of explicit polarization …