List of works - Adam Pecina

Atomic resolution crystal structure of Sapp2p, a secreted aspartic protease from Candida parapsilosis

scientific article

B-Hπ: a nonclassical hydrogen bond or dispersion contact?

scientific article published in July 2017

Benchmark Data Sets of Boron Cluster Dihydrogen Bonding for the Validation of Approximate Computational Methods

scientific article published on 12 November 2020

Carborane-based carbonic anhydrase inhibitors: insight into CAII/CAIX specificity from a high-resolution crystal structure, modeling, and quantum chemical calculations.

scientific article published on 18 September 2014

Chalcogen and Pnicogen Bonds in Complexes of Neutral Icosahedral and Bicapped Square-Antiprismatic Heteroboranes

scientific article published on 12 February 2015

Characteristics of a σ-Hole and the Nature of a Halogen Bond

scientific article published on 01 January 2015

Noncovalent Interactions of Heteroboranes

article

On the reliability of the corrected semiempirical quantum chemical method (PM6-DH2) for assigning the protonation states in HIV-1 protease/inhibitor complexes

article

QM/MM calculations reveal the different nature of the interaction of two carborane-based sulfamide inhibitors of human carbonic anhydrase II.

scientific article

Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes

scientific article published on 8 January 2018

SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein-Ligand Poses.

scientific article

SQM/COSMO Scoring Function: Reliable Quantum-Mechanical Tool for Sampling and Ranking in Structure-Based Drug Design

scientific article published on 02 June 2020

SQM/COSMO Scoring Function: Reliable Quantum-Mechanical Tool for Sampling and Ranking in Structure-Based Drug Design

scientific article published on 28 September 2020

Superior Performance of the SQM/COSMO Scoring Functions in Native Pose Recognition of Diverse Protein–Ligand Complexes in Cognate Docking.

scientific article published on 27 July 2017

The Dominant Role of Chalcogen Bonding in the Crystal Packing of 2D/3D Aromatics

scientific article published on 27 July 2014

The SQM/COSMO filter: reliable native pose identification based on the quantum-mechanical description of protein-ligand interactions and implicit COSMO solvation

scientific article published on 29 January 2016

The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design

scientific article published on 13 August 2013

The non-planarity of the benzene molecule in the X-ray structure of the chelated bismuth(III) heteroboroxine complex is not supported by quantum mechanical calculations.

scientific article published in January 2016

List of works by Adam Pecina

Atomic resolution crystal structure of Sapp2p, a secreted aspartic protease from Candida parapsilosis

B-Hπ: a nonclassical hydrogen bond or dispersion contact?

Benchmark Data Sets of Boron Cluster Dihydrogen Bonding for the Validation of Approximate Computational Methods

Carborane-based carbonic anhydrase inhibitors: insight into CAII/CAIX specificity from a high-resolution crystal structure, modeling, and quantum chemical calculations.

Chalcogen and Pnicogen Bonds in Complexes of Neutral Icosahedral and Bicapped Square-Antiprismatic Heteroboranes

Characteristics of a σ-Hole and the Nature of a Halogen Bond

Noncovalent Interactions of Heteroboranes

On the reliability of the corrected semiempirical quantum chemical method (PM6-DH2) for assigning the protonation states in HIV-1 protease/inhibitor complexes

QM/MM calculations reveal the different nature of the interaction of two carborane-based sulfamide inhibitors of human carbonic anhydrase II.

Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes

SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein-Ligand Poses.

SQM/COSMO Scoring Function: Reliable Quantum-Mechanical Tool for Sampling and Ranking in Structure-Based Drug Design

SQM/COSMO Scoring Function: Reliable Quantum-Mechanical Tool for Sampling and Ranking in Structure-Based Drug Design

Superior Performance of the SQM/COSMO Scoring Functions in Native Pose Recognition of Diverse Protein–Ligand Complexes in Cognate Docking.

The Dominant Role of Chalcogen Bonding in the Crystal Packing of 2D/3D Aromatics

The SQM/COSMO filter: reliable native pose identification based on the quantum-mechanical description of protein-ligand interactions and implicit COSMO solvation

The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design

The non-planarity of the benzene molecule in the X-ray structure of the chelated bismuth(III) heteroboroxine complex is not supported by quantum mechanical calculations.