ptng · 63 papers with claims · 53 for outreach · 7 old · 3 reviews
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Assessment of Binding Affinity via Alchemical Free-Energy Calculations
Equilibrium and Nonequilibrium Ensemble Methods for Accurate, Precise and Reproducible Absolute Binding Free Energy Calc
Theoretical Research of Interactions Between Glycosidases and Glycosaminoglycan Ligands with Molecular Docking and Molec
Exploring the interactive mechanism of acarbose with the amylase SusG in the starch utilization system of the human gut
SARS-CoV-2 and MERS-CoV spike protein binding studies support stable mimic of bound 9-O-acetylated sialic acids
Water-Guided Docking Improves Prediction of Protein–Glycan Complexes
Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach
Primary vs Secondary: Directionalized Guest Coordination in β-Cyclodextrin Derivatives
A Computational Approach to Understanding and Predicting the Edulcorant Profile of Glucosyl Steviol Glycosides
Elucidating Chiral Resolution of Aromatic Amino Acids Using Glycopeptide Selectors: A Combined Molecular Docking and Chr
Comparison of Methods for Bulk Automated Simulation of Glycosidic Bond Conformations
Integrative Approach for Designing Novel Triazole Derivatives as α-Glucosidase Inhibitors: QSAR, Molecular Docking, ADME
Recent Developments in Free Energy Calculations for Drug Discovery.
Accurate, robust, and reliable calculations of Poisson-Boltzmann binding energies.
SAMPL7 Host-Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding f
SAMPL7 blind predictions using nonequilibrium alchemical approaches.
Validation of the Alchemical Transfer Method for the Estimation of Relative Binding Affinities of Molecular Series.
Basic Stability Tests of Machine Learning Potentials for Molecular Simulations in Computational Drug Discovery.
Thermal Titration Molecular Dynamics: The Revenge of the Fragments.
Improving Speed and Affordability without Compromising Accuracy: Standard Binding Free-Energy Calculations Using an Enha
An Open Source Graph-Based Weighted Cycle Closure Method for Relative Binding Free Energy Calculations.
Affinity Calculations of Cyclodextrin Host-Guest Complexes: Assessment of Strengths and Weaknesses of End-Point Free Ene
Absolute and Relative Binding Free Energy Calculations of Nucleotides to Multiple Protein Classes.
Persistent Directed Flag Laplacian (PDFL)-Based Machine Learning for Protein-Ligand Binding Affinity Prediction.
Comparison of Equilibrium and Nonequilibrium Approaches for Relative Binding Free Energy Predictions.
Rapid, Accurate, Precise, and Reliable Relative Free Energy Prediction Using Ensemble Based Thermodynamic Integration.
Sampling Challenges of MM/PBSA Binding Energy Calculations.
SophosQM: Accurate Binding Affinity Prediction in Compound Optimization.
A formally exact method for high-throughput absolute binding-free-energy calculations.
LamNet: an alchemical-path-aware graph neural network to accelerate binding free energy calculations for drug discovery
Evaluating the FEP+ protocol for predicting binding affinity of congeneric ligands towards various soluble proteins.
NciaNet: A Non-Covalent Interaction-Aware Graph Neural Network for the Prediction of Protein-Ligand Interaction in Drug
Validation of the Alchemical Transfer Method for the Estimation of Relative Binding Affinities of Molecular Series.
Geometry Optimization with Machine Trained Topological Atoms
Elucidation of α-glucosidase inhibitory activity and UHPLC-ESI-QTOF-MS based metabolic profiling of endophytic fungi Alt
Revolutionizing diabetes treatment: computational insights into 4-hydroxy isoleucine derivatives and advanced molecular
Past, Present, and Future of Molecular Docking
A Workflow to Create a High-Quality Protein-Ligand Binding Dataset for Training, Validation, and Prediction Tasks.
Integrating Quantum Mechanics into Protein-Ligand Docking: Toward Higher Accuracy and Reliability.
mgilson@ucsd.edu
Predicting binding free energies: Frontiers and benchmarks
lukasz.szeleszczuk@wum.edu.pl
Conformational landscape of β-cyclodextrin: a computational resource for host–guest modeling in supramolecular systems
aforoumadi@yahoo.com
Identification of novel triazolopyrimidines as potent α-glucosidase inhibitor through design, synthesis, biological eval
ashtaiwi@meu.edu.jo
A comprehensive computational study to explore promising natural bioactive compounds targeting glycosyltransferase MurG
lucaspaul33@gmail.com
Computational analysis of luteolin, apigenin and their derivatives from Allophylus africanus as potential inhibitors of
stefan.constantinescu@bru.licr.org
Structural Basis of Oncogenesis by Mutants of Calreticulin
laura.belvisi@unimi.it
Glycomimetic antagonists of BC2L-C lectin: insights from molecular dynamics simulations
e.mateev@pharmfac.mu-sofia.bg
Benchmarking Docking Protocols for Virtual Screenings of Novel Acetylcholinesterase Inhibitors
roberta.marchetti@unina.it
Computational toolbox for the analysis of protein–glycan interactions
aiyi.asnawi@bku.ac.id
Integrative computational approaches for designing novel alpha-glucosidase inhibitors based on curculigoside A derivativ
ALaganowsky@chem.tamu.edu
Double and triple thermodynamic mutant cycles reveal the basis for specific MsbA-lipid interactions
Dr.yassermustafa@uomosul.edu.iq
Computational Chemistry: A game-changer in the drug discovery field
dimitrios.pantazis@kofo.mpg.de
Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against c
yanjun.li@ufl.edu
GatorAffinity: Boosting Protein-Ligand Binding Affinity Prediction with Large-Scale Synthetic Structural Data.