List of research forums where results from the project were presented

International

• Humboldt Kolleg “Science without Borders: Alexander von Humboldt's Concept in Today's World”, September 18–21, 2019, Varna, Bulgaria

Effect of pressure scaling on the properties of a multilipid bilayer with an embedded folate receptor

N. Ivanova, G. Gocheva, S. Iliev, J. Petrova, G. Madjarova, A. Ivanova (oral)

Specificity of binding of folates and antifolates to folate receptor-α

S. Iliev, G. Gocheva, N. Ivanova, J. Petrova, G. Madjarova, A. Ivanova (oral)

• Molecular and materials simulation at the turn of the decade, September 9-12, 2019, Lausanne, Switzerland

Spontaneous binding of (anti)folate(s) to a membrane-anchored receptor witnessed by MD simulations

G. Gocheva, N. Ivanova, J. Petrova, S. Iliev, G. Madjarova, A. Ivanova (poster)

A theoretical insight into the factors governing the specific binding within a ligand–receptor pair

J. Petrova, G. Gocheva, S. Iliev, N. Ivanova, G. Madjarova, A. Ivanova (poster)

• Chemistry Today for Tomorrow, February 01, 2019, Sofia, Bulgaria

Multilipid Bilayer with an Embedded Receptor Selection of a Thermodynamic Ensemble (poster)

Jasmina Petrova, Gergana Gocheva, Nikoleta Ivanova, Galia Madjarova, Stoyan Iliev, Anela Ivanova

• e-Infrastructures for excellent science in Southeast Europe and the Eastern Mediterranean, May 15-16, 2018, Sofia, Bulgaria

Structural characteristics of a solvated multilipid bilayer containing a folate receptor – effect of pressure scaling (oral presentation)

N. Ivanova, G. Gocheva, S. Iliev, J. Petrova, G. Madjarova, A. Ivanova

Structural differences between cis and trans folic acid and antifolates in physiological environment – a theoretical study (oral presentation)

G. Gocheva, S. Iliev, B. Atanasova, N. Ivanova, J. Petrova, G. Madjarova, A. Ivanova

• Hünfeld 2018: Workshop on Computer Simulation and Theory of Macromolecules, April 20-21, 2018, Hünfeld, Germany

Interactions of Targeting Ligands with a Receptor Embedded in a Multilipid Bilayer (oral presentation)

G. Gocheva, N. Ivanova, S. Iliev, B. Atanasova, J. Petrova, G. Madjarova, A. Ivanova

• 32nd Molecular Modelling Workshop, March 12-14, 2018, Erlangen, Germany

Study of a Multilipid Receptor-Embedded Cell Membrane in Different Ensembles (poster)

J. Petrova, G. Gocheva, St. Iliev, B. Atanasova, N. Ivanova, G. Madjarova, A. Ivanova

• AMBER Molecular Dynamics Workshop 2018, March 4-8, 2018, Haifa, Israel

Pressure scaling effect on a receptor-anchored multilipid bilayer (poster)

A. Ivanova, N. Ivanova, G. Gocheva, S. Iliev, B. Atanasova, J. Petrova, G. Madjarova

Conformational space survey of folic acid and antifolates in aqueous solution (poster)

G. Madjarova, G. Gocheva, S. Iliev, B. Atanasova, N. Ivanova, J. Petrova, A. Ivanova

• 19th International Workshop on Nanoscience and Nanotechnology NANO 2017, November 24-25, 2017, Sofia, Bulgaria

Folic Acid and Antifolates as Targeting Ligands of the α-folate Receptor – a Theoretical Insight (poster)

J. Petrova, G. Gocheva, S. Iliev, B. Atanasova, N. Ivanova, G. Madjarova, A. Ivanova

• Workshop “Two Years Avitohol: Advanced HPC applications”, October 29-31, 2017, Panagyurishte, Bulgaria

Folic acid and anifolates in aqueous solution – a molecular dynamics study (oral presentation)

G. Gocheva, S. Iliev, B. Atanasova, N. Ivanova, J. Petrova, G. Madjarova, A. Ivanova

• International Workshop "Advanced Materials“, September 10-13, 2017, Pomorie, Bulgaria

Structural characterization of folic acid and antifolates in aqueous solution (short oral presentation)

G. Gocheva, S. Iliev, B. Atanasova, N. Ivanova, J. Petrova, A. Garcia Luri, G. Madjarova, A. Ivanova

• Computational Advances in Drug Discovery, September 05-08, 2017, Lausanne, Switzerland

Computational investigation of the molecular structure of folic acid and antifolates in aqueous solution (poster)

G. Gocheva, S. Iliev, B. Atanasova, N. Ivanova, J. Petrova, A. Garcia Luri, G. Madjarova, A. Ivanova

National

• Tenth jubilee national conference on chemistry, September 26-28, 2019, Sofia, Bulgaria

Study of a multilipid bilayer with GPI-anchored folate receptor-a

N. Ivanova, G. Gocheva, S. Iliev, J. Petrova, G. Madjarova, A. Ivanova (oral)

• XVIII National conference in Chemistry for students, May 15-17, 2019, Sofia, Bulgaria

Molecular dynamics simulations of folate receptor embedded in model cell membrane (oral presentation, in Bulgarian)

G. Gocheva, N. Ivanova, S. Iliev, J. Petrova, G. Madjarova, A. Ivanova

Specificity of binding of folate and antifolates to folate receptor (oral presentation, in Bulgarian)

S. Iliev, G. Gocheva, N. Ivanova, J. Petrova, G. Madjarova, A. Ivanova (oral presentation, in Bulgarian)

• XVII National conference in Chemistry for students, May 16-18, 2018, Sofia, Bulgaria

Interaction of folic acid and antilolates with a folate receptor embedded in a model cell membrane (oral presentation, in Bulgarian)

G. Gocheva, S. Iliev, N. Ivanova, J. Petrova, G. Madjarova, A. Ivanova

• XVI National conference in Chemistry for students, May 17-19, 2017, Sofia, Bulgaria

Assessment of the molecular structure of folate and antifolates in aqueous medium (oral presentation, in Bulgarian)

G. Gocheva, S. Iliev, B. Atanasova, N. Ivanova, J. Petrova, G. Madjarova, A. Ivanova

University-held

• Scientific session of the Faculty of Chemistry and Pharmacy of Sofia University, November 23, 2018, Sofia, Bulgaria

Targeting affinity of folic acid and antifolates to the a-folate receptor embedded in a cell membrane (oral presentation, in Bulgarian)

Nikoleta Ivanova, Gergana Gocheva, Jasmina Petrova, Stoyan Iliev, Galia Madjarova, Anela Ivanova

In silico evaluation of the drug-binding and receptor-targeting ability of a model drug delivery system (poster)

Gergana Gocheva, Nikoleta Ivanova, Jasmina Petrova, Stoyan Iliev, Galia Madjarova, Anela Ivanova

The α-folate receptor embedded in a multilipid bilayer - a theoretical structural insight (poster)

Jasmina Petrova, Gergana Gocheva, Nikoleta Ivanova, Galia Madjarova, Stoyan Iliev, Anela Ivanova

• Seminar of the Department of Physical chemistry, Sofia University, December 17, 2018, Sofia, Bulgaria

How do targeting ligands find the protein binding site? (oral presentation, in Bulgarian)

Galia Madjarova, Gergana Gocheva, Nikoleta Ivanova, Jasmina Petrova, Stoyan Iliev, Anela Ivanova

• Seminar of the Department of Physical chemistry, Sofia University, January 29, 2018, Sofia, Bulgaria

First modelling steps of folate and derivatives as prospective vector ligands (oral presentation, in Bulgarian)

G. Gocheva, S. Iliev, B. Atanasova, N. Ivanova, J. Petrova, G. Madjarova, A. Ivanova

• Scientific session of the Faculty of Chemistry and Pharmacy of Sofia University, November 24, 2017, Sofia, Bulgaria

Folic acid and antifolates – from molecular characteristics to biological activity (poster)

B. Atanasova, S. Iliev, G. Gocheva, N. Ivanova, J. Petrova, G. Madjarova, A. Ivanova

• Fourth research conference for students and young scientists “Challenges in Chemistry”, November 10-11, 2017, Plovdiv, Bulgaria

Quantum chemical characterization of folate and antifolates (oral presentation, in Bulgarian)

S. Iliev, G. Gocheva, B. Atanasova, N. Ivanova, J. Petrova, G. Madjarova, A. Ivanova

List of outreach activities for the project

• Open Doors Day of the Faculty of Chemistry and Pharmacy, Sofia University, May 16, 2019, Sofia, Bulgaria

Oral presentation of Dr. G. Madjarova, who introduced high school students to the aims and activities of the project.

• School „PRACE Winter School 2018 - Computational Chemistry, Biochemistry and Medicinal chemistry – Methods and Tools“, November 26-29 2018, Sofia, Bulgaria

Prof. A. Ivanova held an educational lecture on “Biomolecular simulations for more efficient drug delivery”. In addition, she introduced the project and presented part of the obtained results as an example for the application of molecular dynamics (MD). Together with Dr. P. Petkov, Dr. N. Ivanova, and G. Gocheva, she held a practical exercise in MD.

• School "Bio – Comp – Chem" in the framework of project BG05M2OP001-2.009-0028, September 24-28 2018, Bansko, Bulgaria

Oral presentation of Dr. J. Petrova, who introduced colleagues and foreign guests to the work of the Laboratory of Quantum and Computational Chemistry

• Open Doors Day of the Faculty of Chemistry and Pharmacy, Sofia University, May 3, 2018, Sofia, Bulgaria

Oral presentation of Dr. G. Madjarova, who introduced high school students to the aims and activities of the project.

• School „Computational Modelling of Materials“, December 4-5, 2017, Sofia, Bulgaria

Presentation of the research team, of the activities on the project and of part of the obtained results by Dr. A. Ivanova in front of a scientific audience from the Faculty of Chemistry and Pharmacy, Sofia University, Max Planck Institute for Polymer Research, Mainz, Germany, and Faculty of Chemistry, University of Barcelona, Spain.

• BioExcel Community Forum, November 22-23, 2017, Amsterdam, The Netherlands

Training of the PhD students G. Gocheva and N. Ivanova in the area of methodology for conducting efficient molecular dynamics simulations of biosystems and of free energy calculations; presentation and discussion of the molecular models developed within the project with experts in the field, aimed at optimizing the simulations performed within the project.

• Open Doors Day of the Faculty of Chemistry and Pharmacy, Sofia University, May 3, 2017, Sofia, Bulgaria

Oral presentation of the PhD students G. Gocheva and N. Ivanova, which introduced high school students to the project aim and activities.