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A general and robust ray-casting-based algorithm for triangulating surfaces at the nanoscale

PloS one, 2013-04, Vol.8 (4), p.e59744-e59744

2013

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The ligand binding mechanism to purine nucleoside phosphorylase elucidated via molecular dynamics and machine learning

Nature communications, 2015-01, Vol.6 (1), p.6155-6155, Article 6155

2015

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Charged dielectric spheres interacting in electrolytic solution: A linearized Poisson–Boltzmann equation model

The Journal of chemical physics, 2021-09, Vol.155 (11), p.114114-114114

2021

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Multiplexed Discrimination of Single Amino Acid Residues in Polypeptides in a Single SERS Hot Spot

Angewandte Chemie International Edition, 2020-07, Vol.59 (28), p.11423-11431

International ed. in English, 2020

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Fast Dynamic Docking Guided by Adaptive Electrostatic Bias: The MD-Binding Approach

Journal of chemical theory and computation, 2018-03, Vol.14 (3), p.1727-1736

2018

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Steered Molecular Dynamics Simulations for Studying Protein–Ligand Interaction in Cyclin-Dependent Kinase 5

Journal of chemical information and modeling, 2014-02, Vol.54 (2), p.470-480

2014

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GSK-3β Allosteric Inhibition: A Dead End or a New Pharmacological Frontier?

International journal of molecular sciences, 2023-04, Vol.24 (8), p.7541

2023

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Adaptive nanopores: A bioinspired label-free approach for protein sequencing and identification

Nano research, 2021, Vol.14 (1), p.328-333

2021

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Systematic exploitation of multiple receptor conformations for virtual ligand screening

PloS one, 2011-05, Vol.6 (5), p.e18845-e18845

2011

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Allosteric Communication Networks in Proteins Revealed through Pocket Crosstalk Analysis

ACS central science, 2017-09, Vol.3 (9), p.949-960

2017

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Tuning Local Hydration Enables a Deeper Understanding of Protein-Ligand Binding: The PP1-Src Kinase Case

The journal of physical chemistry letters, 2021-01, Vol.12 (1), p.49-58

2021

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Designing RISC-V Instruction Set Extensions for Artificial Neural Networks: An LLVM Compiler-Driven Perspective

IEEE access, 2024, Vol.12, p.55925-55944

2024

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The Mechanistic Understanding of RAD51 Defibrillation: A Critical Step in BRCA2-Mediated DNA Repair by Homologous Recombination

International journal of molecular sciences, 2022-07, Vol.23 (15), p.8338

2022

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Biomolecular Electrostatic Phenomena: An Evergreen Field

The journal of physical chemistry. B, 2023-05, Vol.127 (18), p.3979-3981

2023

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SiteFerret: Beyond Simple Pocket Identification in Proteins

Journal of chemical theory and computation, 2023-08, Vol.19 (15), p.5242-5259

2023

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Smart Approach for the Design of Highly Selective Aptamer-Based Biosensors

Biosensors (Basel), 2022-07, Vol.12 (8), p.574

2022

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Chromatin Compaction Multiscale Modeling: A Complex Synergy Between Theory, Simulation, and Experiment

Frontiers in molecular biosciences, 2020-02, Vol.7, p.15

2020

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The role of histone tails in nucleosome stability: An electrostatic perspective

Computational and structural biotechnology journal, 2020-01, Vol.18, p.2799-2809

2020

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Grouping Hypotheses and an Integrated Approach to Testing and Assessment of Nanomaterials Following Oral Ingestion

Nanomaterials (Basel, Switzerland), 2021-10, Vol.11 (10), p.2623

2021

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Antibody-Antigen Binding Interface Analysis in the Big Data Era

Frontiers in molecular biosciences, 2022-07, Vol.9, p.945808-945808

2022

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Chanalyzer: A Computational Geometry Approach for the Analysis of Protein Channel Shape and Dynamics

Frontiers in molecular biosciences, 2022-07, Vol.9, p.933924

2022

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dMM-PBSA: A New HADDOCK Scoring Function for Protein-Peptide Docking

Frontiers in molecular biosciences, 2016-08, Vol.3, p.46-46

2016

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Kinetics of Drug Binding and Residence Time

Annual review of physical chemistry, 2019-06, Vol.70 (1), p.143-171

2019

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Import Vector Domain Description: A Kernel Logistic One-Class Learning Algorithm

IEEE transaction on neural networks and learning systems, 2017-07, Vol.28 (7), p.1722-1729

2017

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Including diverging electrostatic potential in 3D-RISM theory: The charged wall case

The Journal of chemical physics, 2018-03, Vol.148 (11), p.114106-114106

2018

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A general and robust ray-casting-based algorithm for triangulating surfaces at the nanoscale

The ligand binding mechanism to purine nucleoside phosphorylase elucidated via molecular dynamics and machine learning

Charged dielectric spheres interacting in electrolytic solution: A linearized Poisson–Boltzmann equation model

Multiplexed Discrimination of Single Amino Acid Residues in Polypeptides in a Single SERS Hot Spot

Fast Dynamic Docking Guided by Adaptive Electrostatic Bias: The MD-Binding Approach

Steered Molecular Dynamics Simulations for Studying Protein–Ligand Interaction in Cyclin-Dependent Kinase 5

GSK-3β Allosteric Inhibition: A Dead End or a New Pharmacological Frontier?

Adaptive nanopores: A bioinspired label-free approach for protein sequencing and identification

Systematic exploitation of multiple receptor conformations for virtual ligand screening

Allosteric Communication Networks in Proteins Revealed through Pocket Crosstalk Analysis

Tuning Local Hydration Enables a Deeper Understanding of Protein-Ligand Binding: The PP1-Src Kinase Case

Designing RISC-V Instruction Set Extensions for Artificial Neural Networks: An LLVM Compiler-Driven Perspective

The Mechanistic Understanding of RAD51 Defibrillation: A Critical Step in BRCA2-Mediated DNA Repair by Homologous Recombination

Biomolecular Electrostatic Phenomena: An Evergreen Field

SiteFerret: Beyond Simple Pocket Identification in Proteins

Smart Approach for the Design of Highly Selective Aptamer-Based Biosensors

Chromatin Compaction Multiscale Modeling: A Complex Synergy Between Theory, Simulation, and Experiment

The role of histone tails in nucleosome stability: An electrostatic perspective

Grouping Hypotheses and an Integrated Approach to Testing and Assessment of Nanomaterials Following Oral Ingestion

Antibody-Antigen Binding Interface Analysis in the Big Data Era

Chanalyzer: A Computational Geometry Approach for the Analysis of Protein Channel Shape and Dynamics

dMM-PBSA: A New HADDOCK Scoring Function for Protein-Peptide Docking

Kinetics of Drug Binding and Residence Time

Import Vector Domain Description: A Kernel Logistic One-Class Learning Algorithm

Including diverging electrostatic potential in 3D-RISM theory: The charged wall case

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