Jason Crain - Publications, H-index & Citations

Jason Crain

IBM Research Europe and STFC

50H指数

311论文数

1.1W被引数

收录论文 69

发表时间

Approximate quantum circuit compilation for proton-transfer kinetics on quantum processors

phys. chem. chem. phys.

IF0

2026-01-26

OAAI

Arseny Kovyrshin; Dilhan Manawadu; Edoardo Altamura; George Pennington; Benjamin Jaderberg; Sebastian Brandhofer; Anton Nykänen; Aaron Miller; Walter Talarico; Stefan Knecht; Fabijan Pavošević; Alberto Baiardi; Francesco Tacchino; Ivano Tavernelli; Stefano Mensa; Jason Crain; Lars Tornberg; Anders Broo

Kinetic predictions for SN2 reactions using the BERT architecture: Comparison and interpretation 基于BERT架构的SN2反应动力学预测：比较与解释

Digital Discovery

IF5.6

2025-12-26

OAAI

Chloe Wilson; Maria Calvo; Stamatia Zavitsanou; James David Somper; Ewa Wieczorek; Tom Watts; Jason Crain; Fernanda Duarte

Prioritizing quantum computing use cases in the drug discovery and development pipeline 在药物发现和开发流程中优先考虑量子计算应用场景

DRUG DISCOVERY TODAY

IF7.5

2025-03-01

PREAI

Kovyrshin, Arseny; Tornberg, Lars; Crain, Jason; Mensa, Stefano; Tavernelli, Ivano; Broo, Anders

Electronic Polarizability Tunes the Function of the Human Bestrophin 1 Cl- Channel

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2025-01-03

PREAI

Phan, Linda X.; Owji, Aaron P.; Yang, Tingting; Crain, Jason; Sansom, Mark S. P.; Tucker, Stephen J.

A Nonlinear Peptide Topology for Synthetic Virions

ACS NANO

IF16

2024-10-14

PREAI

Noble, James E.; Hsiao, Ya-Wen; Kepiro, Ibolya E.; De Santis, Emiliana; Hoose, Alex; Augagneur, Celine; Lamarre, Baptiste; Briones, Andrea; Hammond, Katharine; Bray, David J.; Crain, Jason; Ryadnov, Maxim G.

Toward Accurate Post-Born-Oppenheimer Molecular Simulations on Quantum Computers: An Adaptive Variational Eigensolver with Nuclear-Electronic Frozen Natural Orbitals

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2023-12-11

OAAI

Nykanen, Anton; Miller, Aaron; Talarico, Walter; Knecht, Stefan; Kovyrshin, Arseny; Skogh, Marten; Tornberg, Lars; Broo, Anders; Mensa, Stefano; Symons, Benjamin C. B.; Sahin, Emre; Crain, Jason; Tavernelli, Ivano; Pavosevic, Fabijan

Structure adaptation in Omicron SARS-CoV-2/ hACE2: Biophysical origins of evolutionary driving forces

BIOPHYSICAL JOURNAL

IF3.1

2023-10-01

OAAI

Hsiao, Ya-Wen; Bray, David J.; Taddese, Tseden; Jimenez-Serratos, Guadalupe; Crain, Jason

Accelerating drug target inhibitor discovery with a deep generative foundation model

SCIENCE ADVANCES

IF12.5

2023-06-23

OAAI

Chenthamarakshan, Vijil; Hoffman, Samuel C.; Owen, C. David; Lukacik, Petra; Strain-Damerell, Claire; Fearon, Daren; Malla, Tika R.; Tumber, Anthony; Schofield, Christopher J.; Duyvesteyn, Helen M. E.; Dejnirattisai, Wanwisa; Carrique, Loic; Walter, Thomas S.; Screaton, Gavin R.; Matviiuk, Tetiana; Mojsilovic, Aleksandra; Crain, Jason; Walsh, Martin A.; Stuart, David I.; Das, Payel

A quantum computing implementation of nuclearelectronic orbital (NEO) theory: Toward an exact pre-Born-Oppenheimer formulation of molecular quantum systems

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2023-06-05

OAAI

Kovyrshin, Arseny; Skogh, Marten; Broo, Anders; Mensa, Stefano; Sahin, Emre; Crain, Jason; Tavernelli, Ivano

Influence of electronic polarization on the binding of anions to a chloride-pumping rhodopsin

BIOPHYSICAL JOURNAL

IF3.1

2023-04-01

OAAI

Phan, Linda X.; Chamorro, Victor Cruces; Martinez-Seara, Hector; Crain, Jason; Sansom, Mark S. P.; Tucker, Stephen J.

Influence of effective polarization on ion and water interactions within a biomimetic nanopore 有效极化对仿生纳米孔内离子和水相互作用的影响

BIOPHYSICAL JOURNAL

IF3.1

2022-06-01

OAAI

Phan, Linda X.; Lynch, Charlotte, I; Crain, Jason; Sansom, Mark S. P.; Tucker, Stephen J.

Small molecules enhance the potency of natural antimicrobial peptides

BIOPHYSICAL JOURNAL

IF3.1

2022-02-01

OAAI

Losasso, Valeria; Agarwal, Khushbu; Waskar, Morris; Majumdar, Amitabha; Crain, Jason; Winn, Martyn; Hoptroff, Michael

Simulation of large molecular systems with electronically-derived forces

COMPUTER PHYSICS COMMUNICATIONS

IF3.4

2021-07-01

PREAI

Castangna, Jony; Martelli, Fausto; Jordan, Kirk E.; Crain, Jason

Accelerated antimicrobial discovery via deep generative models and molecular dynamics simulations (vol 5, pg 613, 2021)通过深度生成模型和分子动力学模拟加速抗菌发现 (第5卷，613页，2021)

NATURE BIOMEDICAL ENGINEERING

IF26.6

2021-06-28

OAAI

Das, Payel; Sercu, Tom; Wadhawan, Kahini; Padhi, Inkit; Gehrmann, Sebastian; Cipcigan, Flaviu; Chenthamarakshan, Vijil; Strobelt, Hendrik; dos Santos, Cicero; Chen, Pin-Yu; Yang, Yi Yan; Tan, Jeremy P. K.; Hedrick, James; Crain, Jason; Mojsilovic, Aleksandra

Switching Cytolytic Nanopores into Antimicrobial Fractal Ruptures by a Single Side Chain Mutation 通过单个侧链突变将溶细胞纳米孔转换为抗菌分形破裂

ACS NANO

IF16

2021-04-22

OAAI

Hammond, Katharine; Cipcigan, Flaviu; Al Nahas, Kareem; Losasso, Valeria; Lewis, Helen; Cama, Jehangir; Martelli, Fausto; Simcock, Patrick W.; Fletcher, Marcus; Ravi, Jascindra; Stansfeld, Phillip J.; Pagliara, Stefano; Hoogenboom, Bart W.; Keyser, Ulrich F.; Sansom, Mark S. P.; Crain, Jason; Ryadnov, Maxim G.

Accelerated antimicrobial discovery via deep generative models and molecular dynamics simulations 通过深度生成模型和分子动力学模拟加速抗菌发现

NATURE BIOMEDICAL ENGINEERING

IF26.6

2021-03-11

191

OAAI

Membrane Binding of Antimicrobial Peptides Is Modulated by Lipid Charge Modification 脂质电荷修饰调节抗菌肽的膜结合

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2021-01-04

OAAI

Simcock, Patrick W.; Bublitz, Maike; Cipcigan, Flaviu; Ryadnov, Maxim G.; Crain, Jason; Stansfeld, Phillip J.; Sansom, Mark S. P.

Membrane Permeability in Cyclic Peptides is Modulated by Core Conformations 环肽中的膜通透性受核心构象调节

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2020-12-22

PREAI

Cipcigan, Flaviu; Smith, Paul; Crain, Jason; Hogner, Anders; De Maria, Leonardo; Llinas, Antonio; Ratkova, Ekaterina

Network Topology in Water Nanoconfined between Phospholipid Membranes

ACS NANO

IF16

2020-06-24

OAAI

Martelli, Fausto; Crain, Jason; Franzese, Giancarlo

Tuneable poration: host defense peptides as sequence probes for antimicrobial mechanisms (vol 8, 14926, 2018)

SCIENTIFIC REPORTS

IF3.9

2018-11-19

OAAI

Pfeil, Marc-Philipp; Pyne, Alice L. B.; Losasso, Valeria; Ravi, Jascindra; Lamarre, Baptiste; Faruqui, Nilofar; Alkassem, Hasan; Hammond, Katharine; Judge, Peter J.; Winn, Martyn; Martyna, Glenn J.; Crain, Jason; Watts, Anthony; Hoogenboom, Bart W.; Ryadnov, Maxim G.

研究方向