List of works - Mine Yurtsever

A QM protein-ligand investigation of antipsychotic drugs with the dopamine D2 Receptor (D2R).

scientific article published on 14 August 2017

Ab initio quantum dynamics with very weak van der Waals interactions: Structure and stability of small Li2(1Sigmag+)-(He)n clusters

scientific article published on 01 May 2004

Adsorption of dihalogen molecules on pristine graphene surface: Monte Carlo and molecular dynamics simulation studies

scientific article published on 3 April 2017

Analysis of the Glutamate Agonist LY404,039 Binding to Nonstatic Dopamine Receptor D2 Dimer Structures and Consensus Docking

scientific article

Atomistic molecular dynamics simulations of typical and atypical antipsychotic drugs at the dopamine D2 receptor (D2R) elucidates their inhibition mechanism

scientific article published on 29 February 2016

Binding Interactions of Dopamine and Apomorphine in D2High and D2Low States of Human Dopamine D2 Receptor Using Computational and Experimental Techniques.

scientific article published on 8 December 2015

Biological Insights of the Dopaminergic Stabilizer ACR16 at the Binding Pocket of Dopamine D2 Receptor

scientific article published on 21 December 2016

Dependence of the optical absorption and Na+ binding energies of coumarin-crown ethers on the size and attachment position of ether ring: density functional investigation.

scientific article published on 29 July 2012

Detection of Axitinib Using Multiwalled Carbon Nanotube-Fe<sub>2</sub>O<sub>3</sub>/Chitosan Nanocomposite-Based Electrochemical Sensor and Modeling with Density Functional Theory

scientific article published in 2022

Discovering novel carbonic anhydrase type IX (CA IX) inhibitors from seven million compounds using virtual screening and in vitro analysis.

scientific article published on 7 May 2015

Elucidation of conformational states, dynamics, and mechanism of binding in human κ-opioid receptor complexes

scientific article

In silico investigation of PARP-1 catalytic domains in holo and apo states for the design of high-affinity PARP-1 inhibitors

scientific article published on 17 June 2015

Investigation of Inhibition Mechanism of Chemokine Receptor CCR5 by Micro-second Molecular Dynamics Simulations.

scientific article published on 24 August 2015

Ionic dimers in He droplets: interaction potentials for Li2(+)-He,Na2(+)-He, and K2(+)-He and stability of the smaller clusters

scientific article published on 01 February 2006

Microsolvation of Li(+) in Small He Clusters. Li(+)Hen Species from Classical and Quantum Calculations

scientific article published on 01 September 2005

Modeling and protein engineering studies of active and inactive states of human dopamine D2 receptor (D2R) and investigation of drug/receptor interactions.

scientific article published on 5 February 2015

Molecular Simulations of Solved Co-crystallized X-Ray Structures Identify Action Mechanisms of PDEδ Inhibitors.

scientific article published on September 2015

Molecular dynamics simulation of water diffusion in MFI-type zeolites

scientific article published on 01 June 2009

Mutated form (G52E) of inactive diphtheria toxin CRM197: molecular simulations clearly display effect of the mutation to NAD binding

scientific article published on 02 February 2016

Proposing Novel MAO-B Hit Inhibitors Using Multidimensional Molecular Modeling Approaches and Application of Binary QSAR Models for Prediction of Their Therapeutic Activity, Pharmacokinetic and Toxicity Properties

scientific article published on 07 May 2018

Proposing novel MDM2 inhibitors: Combined physics-driven high-throughput virtual screening and in vitro studies

scientific article published on 01 July 2020

The signaling pathway of dopamine D2 receptor (D2R) activation using normal mode analysis (NMA) and the construction of pharmacophore models for D2R ligands.

scientific article published in July 2016

Virtual screening of small molecules databases for discovery of novel PARP-1 inhibitors: combination of in silico and in vitro studies

scientific article published on 17 July 2016

List of works by Mine Yurtsever