20 Sept

Peng Liu

U. of Pittsburgh

Computational Exploration of Regioselectivity in Transition Metal-Catalyzed Functionalization of C−H, C−C Bonds and Olefins

4-7 Sept

Conference in Stockholm

Wenner-Gren Foundations

Mechanistic Homogeneous Catalysis - A Meeting between Theory and Experiment

4 Sept

Luigi Vaccaro (Perugia)

Stefano Santoro (Perugia)

Genping Huang (Tianjin)

Wenguang Wang (Shandong)

Shilu Chen(Beijing)

Rongzhen Liao (Wuhan)

Mini-symposium at SU

4 Sept

Francesca Novara


Current Challenges in Chemistry Publishing

2 Sept

Alexey Onufriev

Virginia Tech

Classical water models in atomistic simulations: Why they work and why they don't

13 May

Stephen Hashmi

Heidelberg University

Homogeneous Gold Catalysis: Expectation and Surprises

22 Mar

Ivan Rivalta

University of Bologna

Computational Studies of Light-Induced Processes: From Chemistry to Spectroscopy

5 Feb

Geir Isaksen

UiT The Arctic University of Norway

Computational Understanding of Biocatalytic Evolution to Extreme Environments


28-29 Sept

Conference in Stockholm

The Future of Enzyme Modeling

27 Sept

Shilu Chen

Beijing Institute of Technology

How do enzymes regulate the reactions by solvation effects: recent examples

27 Sept

Rongzhen Liao

Huazhong University of Science and Technology

QM and QM/MM Studies of Enzymatic Reactions: Mechanism and Selectivity

9 Feb

Wolfgang Kroutil

University of Graz

Exploiting Biocatalytic Reactions and Concepts for Organic Synthesis

8 Feb

Etienne Derat

Sorbonne University

Computational Investigations of Metalated Cyclodextrins: Mimicking Enzymes' Active Site with Sugars


21 Nov

Lucie Delemotte

SciLifeLab - KTH

Computational Investigations of the Selective Promiscuity of Calmodulin

21 Aug

Norman Metanis

The Hebrew University of Jerusalem

Selenocysteine chemistry and total chemical protein synthesis applied for accessing human selenoproteins

15-16 June

Conference in Stockholm

4th Challenges in Computational Homogeneous Catalysis

14 June

Symposium on Biomolecular Modeling

Stockholm University

13 June

Oriana Brea

Universidad Autonoma de Madrid

Modulating the strength of chemical bonding through Be non-covalent interactions

13 June

Stefano Santoro

University of Perugia

Catalytic Approaches Toward Sustainable Organic Synthesis

24 May

Michael McLeish

Indiana University-Purdue University Indianapolis

Exchanging substrate specificity in ThDP-dependent enzymes: a long and winding road

23 May

Lubomir Rulisek

Czech Academy of Sciences

Striving for Quantitative Accuracy in Computations of Thermodynamic, Kinetic, and Spectroscopic Properties of Bioinorganic Systems

21 Mar

Marcin Kalek

Warsaw University

Phosphine-catalyzed enantioselective stereoconvergent reactions. Development of new processes, mechanistic investigations, and studies of non-linear effects


11 Oct

Frank Raushel

Texas A&M

Deciphering the Substrate Specificity of Enzymes of Unknown Function

15 Sept

Claudio Greco

University of Milano-Bicocca

Insights into the influence of protein surrounding on active site structure and reactivity of metalloenzymes

14 Sept

Luigi Vaccaro

University of Perugia

Green Shades in Organic Synthesis

21 June

Matteo Cavalleri

John Wiley& Sons

A view (and a career) from the other side of scientific publishing

16 June

Kurt Faber

University of Graz

Biocatalytic Carboxylation of Aromatics: Diverging Reactivities Through Different Enzyme Mechanisms

30 May

Pietro Vidossich

Universitat Autonoma de Barcelona

First Principles Molecular Dynamics Studies of Organometallic Complexes


11 Dec

Edina Rosta

King's College London

Modeling of Enzyme Catalysis and Kinase Activation

28 Sept

Eric Clot

Université Montpellier 2

Ruthenium-Borane Interaction from a Computational Perspective

3-4 Sept

Conference in Stockholm

3rd Challenges in Computational Homogeneous Catalysis

2 Sept

Mini-symposium on enzyme modeling

Vicente Moliner: Computer-aided design of new biocatalysts

Rongzhen Liao: QM and QM/MM Studies of Enzymatic Reactions: Mechanisms and Selectivities

Shilu Chen: Recent works in quantum chemical modelling of enzymatic reactions

1 June

Rajeev Prabhakar

University of Miami

Computational Modeling of Reaction Mechanisms, Protein-Protein Interactions and Biomaterials


11 Dec

Jeremy Harvey

KU Leuven

Reaction mechanisms in solution: from simple atom abstraction to hydroformylation catalysis

30-31 Oct

Conference at Stockholm University

CRC-SU Joint International Symposium: "Interplay between Theory and Experiments: New Trends in Catalysis"

16 Oct

Jan Jensen

University of Copenhagen

Quantum Biochemistry

6 Oct

Frank Raushel

Texas A&M

Finding Homes for Orphan Enzymes: The C-P Lyase Complex of Escherichia coli and Aerobic Methane Production

21 May

Edward Solomon

Stanford University

Geometric and electronic structural contributions to Fe/O2 reactivity

3 April

Valery Fokin

The Scripps Research Institute

Catalysis and Complexity: From Fleeting Interactions to Emergent Function


14 Oct

Shigeyoshi Sakaki

Kyoto University

Sigma-Bond Activation and Catalytic Reactions by Transition Metal Complexes: Theoretical Understanding and Prediction

13-14 June

Conference in Stockholm

2nd Challenges in Computational Homogeneous Catalysis

12 June

Cristiana Di Valentin

University of Milano-Bicocca

Photoinduced Processes in the Bulk and at the Surface of TiO2

12 June

Vicente Moliner

Universitat Jaume I

Unraveling the Role of Protein Dynamics from QM/MM Simulations

10 June

Ivan Rivalta

University of Bologna

Molecular Dynamics and Community Network Analysis of Allosteric Signals in Enzymes


1 Nov

Mathieu Linares

Linköping University

(Supra)molecular chirality: insights from modeling

14 Sept

Luca Bernardi

University of Bologna

Organocatalysis with weak interactions: from transition state stabilization to phase-transfer catalysis

17-20 June

Conference in Stockholm

Challenges in Biomolecular Modeling - From QM to Coarse-Graining

31 May

Mats Linder

Royal Institute of Technology

Computational Diels-Alderase Design

3 May

Johannes Messinger

Umeå University

Towards a molecular understanding of photosynthetic water oxidation

19 Apr

Sara Linse

Lund University

Mechanistic insights into amyloid formation and the role of inhibitors

15 Mar

Cristina Butchosa

University of Girona

Computational Modeling of Charge Transfer in Nucleobase-Aromatic Amino Acid Complexes

6 Mar

Michael Malkoch

Royal Institute of Technology

Click Chemistry - A Robust Family of Reactions for the Construction of Dendritic Polymers


15 Dec

Pär Nordlund

Karolinska Institutet

Systems structural Biology of Pathways in cancer and inflammation

9 Dec

Elisa Fadda

National University of Ireland, Galway

Not all waters are created equal:
Using computational techniques to understand the role of highly conserved water molecules in carbohydrate-binding proteins

29 Nov

Ebbe Nordlander

Lund University

Synthesis and reactivity studies of biomimetic metallocomplexes

17 Nov

Johan Åqvist

Uppsala University

Computer simulations as a tool to understand fundamental biochemical processes

3 Nov

Henrik Ottosson

Uppsala University

Design and Synthesis of sigma/pi-Conjugated Organosilicon Compounds for Molecular Electronics

18 Oct

Abhik Ghosh

University of Tromso

From Corroles to Chiral Materials

28 Sept

Mikael Widersten

Uppsala University

Enzymology and directed evolution

14 Sept

Eduardo Oliveira

University of Porto

The mechanism of formation of the internal aldimine in Ornithine Decarboxylase

25-26 Aug

Conference at Stockholm University

Challenges in Computational Homogeneous Catalysis

23 Aug

Pedro Fernandes

University of Porto

Critical Discussion of Modern Methods for Computational Enzymology